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

• ChemBase ID: 196959
• Molecular Formular: C26H24N2O6
• Molecular Mass: 460.47856
• Monoisotopic Mass: 460.1634365
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2oc(=O)cc(c2cc1)CC
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1ccc3c(c1)oc(=O)cc3CC)[nH]c1c2cccc1
• InChI: InChI=1S/C26H24N2O6/c1-3-15-10-25(30)34-23-11-16(8-9-17(15)23)33-14-24(29)28-13-21-19(12-22(28)26(31)32-2)18-6-4-5-7-20(18)27-21/h4-11,22,27H,3,12-14H2,1-2H3/t22-/m0/s1
• InChIKey: DBOGDAOJZKZMNL-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252869
• PubChem CID: 16398879

CALCULATED PROPERTIES

• Acid pKa: 15.320421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1070027
• LogD (pH = 7.4): 3.1070027
• Log P: 3.1070027
• Molar Refractivity: 124.0802 cm^3
• Polarizability: 48.98569 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds