methyl (3S)-2-(2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}acetyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 195302
• Molecular Formular: C29H28N2O8
• Molecular Mass: 532.54122
• Monoisotopic Mass: 532.18456587
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1c(c2oc(=O)c(c(c2cc1)C)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3
• InChI: InChI=1S/C29H28N2O8/c1-15-17-9-10-24(16(2)27(17)39-28(34)19(15)12-26(33)36-3)38-14-25(32)31-13-22-20(11-23(31)29(35)37-4)18-7-5-6-8-21(18)30-22/h5-10,23,30H,11-14H2,1-4H3/t23-/m0/s1
• InChIKey: GVIDCCZGUZAJAP-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-2-(2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-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-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}acetyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164251212
• PubChem CID: 16398549

CALCULATED PROPERTIES

• Acid pKa: 15.320384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8416271
• LogD (pH = 7.4): 2.8416271
• Log P: 2.8416271
• Molar Refractivity: 139.913 cm^3
• Polarizability: 55.226204 Å^3
• Polar Surface Area: 124.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds