9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

• ChemBase ID: 4934
• Molecular Formular: C20H19NO2
• Molecular Mass: 305.37036
• Monoisotopic Mass: 305.14157885
• SMILES: O=C(O)c1cccc2c3CCCCc3n(c12)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cccc2c1n(Cc1ccccc1)c1c2CCCC1
• InChI: InChI=1S/C20H19NO2/c22-20(23)17-11-6-10-16-15-9-4-5-12-18(15)21(19(16)17)13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,4-5,9,12-13H2,(H,22,23)
• InChIKey: VDOXYKGIKBUISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
• IUPAC Traditional name: 9-benzyl-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
• Synonyms: 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

Database IDs

• PubChem SID: 160968366; 99443754
• PubChem CID: 10017976

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0917814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5158427
• LogD (pH = 7.4): 1.4314599
• Log P: 4.894088
• Molar Refractivity: 91.4237 cm^3
• Polarizability: 35.72837 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.22
• LOG S: -4.76
• Solubility (Water): 5.29e-03 g/l

DETAILS

DrugBank - DB07283

Drug information: experimental