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

• ChemBase ID: 197644
• Molecular Formular: C26H23ClN2O4
• Molecular Mass: 462.92482
• Monoisotopic Mass: 462.13463491
• SMILES: c12c(c3c([nH]1)cccc3)C[C@H](NC2c1cc(c(OCc2ccc(Cl)cc2)cc1)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OCc1ccc(cc1)Cl)C1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C26H23ClN2O4/c1-32-23-12-16(8-11-22(23)33-14-15-6-9-17(27)10-7-15)24-25-19(13-21(29-24)26(30)31)18-4-2-3-5-20(18)28-25/h2-12,21,24,28-29H,13-14H2,1H3,(H,30,31)/t21-,24?/m0/s1
• InChIKey: WQLLNCUUWGGKHE-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253554
• PubChem CID: 16399007

CALCULATED PROPERTIES

• Acid pKa: 1.4667434
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6110907
• LogD (pH = 7.4): 2.5524974
• Log P: 2.6115737
• Molar Refractivity: 126.0361 cm^3
• Polarizability: 50.273083 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds