methyl (3S)-2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 197858
• Molecular Formular: C26H24N2O6
• Molecular Mass: 460.47856
• Monoisotopic Mass: 460.1634365
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1c(c2c(c(cc(=O)o2)C)cc1)C
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1ccc3c(c1C)oc(=O)cc3C)[nH]c1c2cccc1
• InChI: InChI=1S/C26H24N2O6/c1-14-10-24(30)34-25-15(2)22(9-8-16(14)25)33-13-23(29)28-12-20-18(11-21(28)26(31)32-3)17-6-4-5-7-19(17)27-20/h4-10,21,27H,11-13H2,1-3H3/t21-/m0/s1
• InChIKey: MRJKKKVZPGMNAA-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-2-{2-[(4,8-dimethyl-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-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]acetyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164253768
• PubChem CID: 16399053

CALCULATED PROPERTIES

• Acid pKa: 15.320384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1758556
• LogD (pH = 7.4): 3.1758556
• Log P: 3.1758556
• Molar Refractivity: 124.5204 cm^3
• Polarizability: 48.911568 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds