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

• ChemBase ID: 198121
• Molecular Formular: C28H26N2O8
• Molecular Mass: 518.51464
• Monoisotopic Mass: 518.1689158
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3
• InChI: InChI=1S/C28H26N2O8/c1-15-17-9-8-16(10-24(17)38-27(33)19(15)12-26(32)35-2)37-14-25(31)30-13-22-20(11-23(30)28(34)36-3)18-6-4-5-7-21(18)29-22/h4-10,23,29H,11-14H2,1-3H3/t23-/m0/s1
• InChIKey: GBYBBTSUQZANQP-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254031
• PubChem CID: 16399103

CALCULATED PROPERTIES

• Acid pKa: 15.320421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3282056
• LogD (pH = 7.4): 2.3282056
• Log P: 2.3282056
• Molar Refractivity: 134.8718 cm^3
• Polarizability: 53.463257 Å^3
• Polar Surface Area: 124.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds