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

• ChemBase ID: 195402
• 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)c(c(c2cc1)C)C
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1ccc3c(c1)oc(=O)c(c3C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C26H24N2O6/c1-14-15(2)25(30)34-23-10-16(8-9-17(14)23)33-13-24(29)28-12-21-19(11-22(28)26(31)32-3)18-6-4-5-7-20(18)27-21/h4-10,22,27H,11-13H2,1-3H3/t22-/m0/s1
• InChIKey: AEQGZBFGJFKTQE-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251312
• PubChem CID: 16398570

CALCULATED PROPERTIES

• Acid pKa: 15.320421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0579846
• LogD (pH = 7.4): 3.0579846
• Log P: 3.0579846
• Molar Refractivity: 123.8363 cm^3
• Polarizability: 48.985573 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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