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1H-Indene

ID: ALA192812

Cas Number: 95-13-6

PubChem CID: 7219

Product Number: I105567, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H8

Molecular Weight: 116.16

Molecule Type: Small molecule

In stock!

Associated Items:

Names and Identifiers

Synonyms: 1H-Indene | INDENE|1H-Indene|95-13-6|Indonaphthene|Inden|67H8Y6LB8A|CHEMBL192812|9003-64-9|DTXSID8042052|CHEBI:41921|Indene 10 microg/mL in Methanol|NSC-9270|MFCD00003777|Indenyl radical|HSDB 5286|NSC 9270|EINECS 202-393-6|UNII-67H8Y6LB8A|indene, (1H-indene)|Indene, 98%|INDENE [HSDB]|INDENE [MI]|Indene, >=99%|Indene, analytical standard|WLN: L56 BHJ|DTXCID6022052|NSC9270|NSC62567|Tox21_301215|BDBM50167941|NSC-62567|AKOS000269048|AKOS025243274|CAS-95-13-6|NCGC00255989-01|71551-80-9|BS-22312|AM200Show More

Canonical SMILES:  C1=Cc2ccccc2C1

Standard InChI:  InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2

Standard InChI Key:  YBYIRNPNPLQARY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9 10  0  0  0  0  0  0  0  0999 V2000
   -0.9511   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  8  1  0
  2  3  2  0
  3  9  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
M  END

Alternative Forms

  1. Parent:

    ALA192812

    Indene

Associated Targets(Human)

CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

E Lysozyme (95 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 116.16Molecular Weight (Monoisotopic): 116.0626AlogP: 2.26#Rotatable Bonds:
Polar Surface Area: 0.00Molecular Species: NEUTRALHBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.70CX LogD: 2.70
Aromatic Rings: 1Heavy Atoms: 9QED Weighted: 0.49Np Likeness Score: 1.14

References

1. Graves AP, Brenk R, Shoichet BK..  (2005)  Decoys for docking.,  48  (11): [PMID:15916423] [10.1021/jm0491187]
2. Hyatt JL, Moak T, Hatfield MJ, Tsurkan L, Edwards CC, Wierdl M, Danks MK, Wadkins RM, Potter PM..  (2007)  Selective inhibition of carboxylesterases by isatins, indole-2,3-diones.,  50  (8): [PMID:17378546] [10.1021/jm061471k]
3. PubChem BioAssay data set, 
4. Hansch C, Grieco C, Silipo C, Vittoria A..  (1977)  Quantitative structure-activity relationship of chymotrypsin-ligand interactions.,  20  (11): [PMID:915902] [10.1021/jm00221a013]