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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
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
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Calculated Properties
Molecular Weight: 116.16 | Molecular Weight (Monoisotopic): 116.0626 | AlogP: 2.26 | #Rotatable Bonds: ┄ |
Polar Surface Area: 0.00 | Molecular Species: NEUTRAL | HBA: ┄ | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.70 | CX LogD: 2.70 |
Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.49 | Np 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] |