1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-ol

ID: ALA2322559

Chembl Id: CHEMBL2322559

PubChem CID: 1250

Max Phase: Preclinical

Molecular Formula: C13H18N2O

Molecular Weight: 218.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC2(C)c3cc(O)ccc3N(C)C12

Standard InChI:  InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3

Standard InChI Key:  HKGWQUVGHPDEBZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2322559

   Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, (3aS-cis)-

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: 218.30

Molecular Weight (Monoisotopic): 218.1419

AlogP: 1.76

#Rotatable Bonds: ┄

Polar Surface Area: 26.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.24

CX Basic pKa: 6.70

CX LogP: 2.43

CX LogD: 2.35

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.72

Np Likeness Score: 1.90

References

1. Kobe A, Caaveiro JM, Tashiro S, Kajihara D, Kikkawa M, Mitani T, Tsumoto K..  (2013)  Incorporation of rapid thermodynamic data in fragment-based drug discovery.,  56  (5): [PMID:23419007] [10.1021/jm301603n]

Source

Source(1):

• Scientific Literature