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

• ChemBase ID: 195625
• Molecular Formular: C32H28N2O6
• Molecular Mass: 536.57452
• Monoisotopic Mass: 536.19473663
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1ccc3c(c1)oc(=O)c(c3C)Cc1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C32H28N2O6/c1-19-22-13-12-21(15-29(22)40-31(36)24(19)14-20-8-4-3-5-9-20)39-18-30(35)34-17-27-25(16-28(34)32(37)38-2)23-10-6-7-11-26(23)33-27/h3-13,15,28,33H,14,16-18H2,1-2H3/t28-/m0/s1
• InChIKey: WGALZPZENZVWHY-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251535
• PubChem CID: 16398614

CALCULATED PROPERTIES

• Acid pKa: 15.320421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6363573
• LogD (pH = 7.4): 4.6363573
• Log P: 4.6363573
• Molar Refractivity: 148.5323 cm^3
• Polarizability: 58.574604 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