methyl (3S)-2-{2-[(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]acetyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 195714
• Molecular Formular: C31H26N2O6
• Molecular Mass: 522.54794
• Monoisotopic Mass: 522.17908656
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1c2c(cc(=O)oc2cc(c1)C)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1cc(C)cc3c1c(cc(=O)o3)c1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C31H26N2O6/c1-18-12-26(30-21(19-8-4-3-5-9-19)15-29(35)39-27(30)13-18)38-17-28(34)33-16-24-22(14-25(33)31(36)37-2)20-10-6-7-11-23(20)32-24/h3-13,15,25,32H,14,16-17H2,1-2H3/t25-/m0/s1
• InChIKey: PHFUSZVUZJVKMO-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-2-{2-[(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]acetyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl (3S)-2-{2-[(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy]acetyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164251624
• PubChem CID: 16398634

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.3096595
• LogD (pH = 7.4): 4.3096595
• Log P: 4.3096595
• Molar Refractivity: 153.7911 cm^3
• Polarizability: 56.649334 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 15.320337
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds