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

• ChemBase ID: 195597
• Molecular Formular: C30H24N2O6
• Molecular Mass: 508.52136
• Monoisotopic Mass: 508.1634365
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2c(c(cc(=O)o2)c2ccccc2)cc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1ccc3c(c1)oc(=O)cc3c1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C30H24N2O6/c1-36-30(35)26-14-23-20-9-5-6-10-24(20)31-25(23)16-32(26)28(33)17-37-19-11-12-21-22(18-7-3-2-4-8-18)15-29(34)38-27(21)13-19/h2-13,15,26,31H,14,16-17H2,1H3/t26-/m0/s1
• InChIKey: ZGIRNRPUFHXTHX-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251507
• PubChem CID: 16398611

CALCULATED PROPERTIES

• Acid pKa: 15.320421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7962382
• LogD (pH = 7.4): 3.7962382
• Log P: 3.7962382
• Molar Refractivity: 148.7499 cm^3
• Polarizability: 54.883 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds