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

• ChemBase ID: 196561
• Molecular Formular: C27H26N2O6
• Molecular Mass: 474.50514
• Monoisotopic Mass: 474.17908656
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1c2c(cc(=O)oc2cc(c1)C)CC
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1cc(C)cc3c1c(CC)cc(=O)o3)[nH]c1c2cccc1
• InChI: InChI=1S/C27H26N2O6/c1-4-16-11-25(31)35-23-10-15(2)9-22(26(16)23)34-14-24(30)29-13-20-18(12-21(29)27(32)33-3)17-7-5-6-8-19(17)28-20/h5-11,21,28H,4,12-14H2,1-3H3/t21-/m0/s1
• InChIKey: LWNQEXOZWXXNMZ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252471
• PubChem CID: 16398804

CALCULATED PROPERTIES

• Acid pKa: 15.320338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6204243
• LogD (pH = 7.4): 3.6204243
• Log P: 3.6204243
• Molar Refractivity: 129.1214 cm^3
• Polarizability: 50.751118 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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