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

• ChemBase ID: 196752
• Molecular Formular: C33H30N2O6
• Molecular Mass: 550.6011
• Monoisotopic Mass: 550.21038669
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1c2c(c(c(=O)oc2cc(c1)C)Cc1ccccc1)C
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1cc(C)cc3c1c(C)c(c(=O)o3)Cc1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C33H30N2O6/c1-19-13-28(31-20(2)23(32(37)41-29(31)14-19)15-21-9-5-4-6-10-21)40-18-30(36)35-17-26-24(16-27(35)33(38)39-3)22-11-7-8-12-25(22)34-26/h4-14,27,34H,15-18H2,1-3H3/t27-/m0/s1
• InChIKey: HQOZIABDJKZPOT-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252662
• PubChem CID: 16398851

CALCULATED PROPERTIES

• Acid pKa: 15.320338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.149779
• LogD (pH = 7.4): 5.149779
• Log P: 5.149779
• Molar Refractivity: 153.5735 cm^3
• Polarizability: 60.34159 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds