(3S)-1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 195827
• Molecular Formular: C18H15ClN2O2
• Molecular Mass: 326.7769
• Monoisotopic Mass: 326.08220541
• SMILES: c12c(c3c([nH]2)cccc3)C[C@H](NC1c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NC(c2ccccc2Cl)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H15ClN2O2/c19-13-7-3-1-6-11(13)16-17-12(9-15(21-16)18(22)23)10-5-2-4-8-14(10)20-17/h1-8,15-16,20-21H,9H2,(H,22,23)/t15-,16?/m0/s1
• InChIKey: JNLXAXOXLWSEML-VYRBHSGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: (3S)-1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164251737
• PubChem CID: 16398659

CALCULATED PROPERTIES

• Acid pKa: 1.8086716
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2336184
• LogD (pH = 7.4): 1.0650986
• Log P: 1.2353352
• Molar Refractivity: 88.4971 cm^3
• Polarizability: 35.65383 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds