methyl (3S)-2-{2-[(3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 195995
• Molecular Formular: C32H27ClN2O6
• Molecular Mass: 571.01958
• Monoisotopic Mass: 570.15576427
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2c(c(c(c(=O)o2)Cc2ccccc2)C)cc1Cl
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1cc3oc(=O)c(c(c3cc1Cl)C)Cc1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C32H27ClN2O6/c1-18-21-13-24(33)29(15-28(21)41-31(37)22(18)12-19-8-4-3-5-9-19)40-17-30(36)35-16-26-23(14-27(35)32(38)39-2)20-10-6-7-11-25(20)34-26/h3-11,13,15,27,34H,12,14,16-17H2,1-2H3/t27-/m0/s1
• InChIKey: FXRJEWAGVIAVSR-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-2-{2-[(3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl (3S)-2-{2-[(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy]acetyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164251905
• PubChem CID: 16398698

CALCULATED PROPERTIES

• Acid pKa: 15.32022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2404017
• LogD (pH = 7.4): 5.2404017
• Log P: 5.2404017
• Molar Refractivity: 153.3371 cm^3
• Polarizability: 60.460644 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds