methyl (3S)-2-{2-[(4-butyl-6-chloro-2-oxo-2H-chromen-7-yl)oxy]acetyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 196436
• Molecular Formular: C28H27ClN2O6
• Molecular Mass: 522.97678
• Monoisotopic Mass: 522.15576427
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2c(c(cc(=O)o2)CCCC)cc1Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3
• InChI: InChI=1S/C28H27ClN2O6/c1-3-4-7-16-10-27(33)37-24-13-25(20(29)11-18(16)24)36-15-26(32)31-14-22-19(12-23(31)28(34)35-2)17-8-5-6-9-21(17)30-22/h5-6,8-11,13,23,30H,3-4,7,12,14-15H2,1-2H3/t23-/m0/s1
• InChIKey: QNQXIMBSSPETOS-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-2-{2-[(4-butyl-6-chloro-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-[(4-butyl-6-chloro-2-oxochromen-7-yl)oxy]acetyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164252346
• PubChem CID: 16398780

CALCULATED PROPERTIES

• Acid pKa: 15.32022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.600185
• LogD (pH = 7.4): 4.600185
• Log P: 4.600185
• Molar Refractivity: 138.087 cm^3
• Polarizability: 54.564037 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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