methyl (3S)-2-{2-[(3-benzyl-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: 195986
• Molecular Formular: C33H30N2O6
• Molecular Mass: 550.6011
• Monoisotopic Mass: 550.21038669
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1c(c2oc(=O)c(c(c2cc1)C)Cc1ccccc1)C
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1ccc3c(c1C)oc(=O)c(c3C)Cc1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C33H30N2O6/c1-19-22-13-14-29(20(2)31(22)41-32(37)24(19)15-21-9-5-4-6-10-21)40-18-30(36)35-17-27-25(16-28(35)33(38)39-3)23-11-7-8-12-26(23)34-27/h4-14,28,34H,15-18H2,1-3H3/t28-/m0/s1
• InChIKey: SGVVUDUNODIUNP-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251896
• PubChem CID: 16398695

CALCULATED PROPERTIES

• LogD (pH = 7.4): 5.149779
• Log P: 5.149779
• Molar Refractivity: 153.5735 cm^3
• Polarizability: 60.341522 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 15.320384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.149779

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds