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

• ChemBase ID: 196120
• Molecular Formular: C26H23ClN2O6
• Molecular Mass: 494.92362
• Monoisotopic Mass: 494.12446415
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2c(c(cc(=O)o2)CC)cc1Cl
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1cc3oc(=O)cc(c3cc1Cl)CC)[nH]c1c2cccc1
• InChI: InChI=1S/C26H23ClN2O6/c1-3-14-8-25(31)35-22-11-23(18(27)9-16(14)22)34-13-24(30)29-12-20-17(10-21(29)26(32)33-2)15-6-4-5-7-19(15)28-20/h4-9,11,21,28H,3,10,12-13H2,1-2H3/t21-/m0/s1
• InChIKey: ZKGKPBNFYHFKRJ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252030
• PubChem CID: 16398722

CALCULATED PROPERTIES

• Acid pKa: 15.32022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7110474
• LogD (pH = 7.4): 3.7110474
• Log P: 3.7110474
• Molar Refractivity: 128.885 cm^3
• Polarizability: 50.889896 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