methyl (3S)-2-{2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 197682
• Molecular Formular: C29H30N2O6
• Molecular Mass: 502.5583
• Monoisotopic Mass: 502.21038669
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1c2c(cc(=O)oc2cc(c1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)N1Cc3[nH]c4c(c3C[C@H]1C(=O)OC)cccc4)cc(c2)C
• InChI: InChI=1S/C29H30N2O6/c1-4-5-8-18-13-27(33)37-25-12-17(2)11-24(28(18)25)36-16-26(32)31-15-22-20(14-23(31)29(34)35-3)19-9-6-7-10-21(19)30-22/h6-7,9-13,23,30H,4-5,8,14-16H2,1-3H3/t23-/m0/s1
• InChIKey: USKDWDUNHJEKIJ-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-2-{2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl (3S)-2-{2-[(4-butyl-7-methyl-2-oxochromen-5-yl)oxy]acetyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164253592
• PubChem CID: 16399017

CALCULATED PROPERTIES

• Acid pKa: 15.320338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5095615
• LogD (pH = 7.4): 4.5095615
• Log P: 4.5095615
• Molar Refractivity: 138.3234 cm^3
• Polarizability: 54.43171 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds