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

• ChemBase ID: 197992
• Molecular Formular: C31H33ClN2O6
• Molecular Mass: 565.05652
• Monoisotopic Mass: 564.20271447
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2c(c(c(c(=O)o2)CCCCCC)C)cc1Cl
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)cc(c(c2)OCC(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3)Cl
• InChI: InChI=1S/C31H33ClN2O6/c1-4-5-6-7-10-19-18(2)21-13-23(32)28(15-27(21)40-30(19)36)39-17-29(35)34-16-25-22(14-26(34)31(37)38-3)20-11-8-9-12-24(20)33-25/h8-9,11-13,15,26,33H,4-7,10,14,16-17H2,1-3H3/t26-/m0/s1
• InChIKey: WXBADEJPYCADOI-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253902
• PubChem CID: 16399081

CALCULATED PROPERTIES

• Acid pKa: 15.32022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.8848724
• LogD (pH = 7.4): 5.8848724
• Log P: 5.8848724
• Molar Refractivity: 151.6461 cm^3
• Polarizability: 60.079144 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds