methyl 2-(2-{[3-(3-ethoxy-3-oxopropyl)-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: 213739
• Molecular Formular: C31H32N2O8
• Molecular Mass: 560.59438
• Monoisotopic Mass: 560.21586599
• SMILES: N1(C(Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1c(c2oc(=O)c(c(c2cc1)C)CCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N1Cc2[nH]c3c(c2CC1C(=O)OC)cccc3
• InChI: InChI=1S/C31H32N2O8/c1-5-39-28(35)13-11-20-17(2)19-10-12-26(18(3)29(19)41-30(20)36)40-16-27(34)33-15-24-22(14-25(33)31(37)38-4)21-8-6-7-9-23(21)32-24/h6-10,12,25,32H,5,11,13-16H2,1-4H3
• InChIKey: PCSOPWRCCLWNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269649
• PubChem CID: 4868848

CALCULATED PROPERTIES

• Acid pKa: 15.320384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6430037
• LogD (pH = 7.4): 3.6430037
• Log P: 3.6430037
• Molar Refractivity: 149.2626 cm^3
• Polarizability: 58.900356 Å^3
• Polar Surface Area: 124.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds