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

• ChemBase ID: 214082
• Molecular Formular: C30H30N2O8
• Molecular Mass: 546.5678
• Monoisotopic Mass: 546.20021593
• SMILES: N1(C(Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N1Cc2[nH]c3c(c2CC1C(=O)OC)cccc3
• InChI: InChI=1S/C30H30N2O8/c1-4-38-28(34)12-11-20-17(2)19-10-9-18(13-26(19)40-29(20)35)39-16-27(33)32-15-24-22(14-25(32)30(36)37-3)21-7-5-6-8-23(21)31-24/h5-10,13,25,31H,4,11-12,14-16H2,1-3H3
• InChIKey: OMXCSPXQMJAXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269992
• PubChem CID: 4869422

CALCULATED PROPERTIES

• Acid pKa: 15.320421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1295822
• LogD (pH = 7.4): 3.1295822
• Log P: 3.1295822
• Molar Refractivity: 144.2214 cm^3
• Polarizability: 57.13659 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