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

• ChemBase ID: 197693
• Molecular Formular: C28H28N2O6
• Molecular Mass: 488.53172
• Monoisotopic Mass: 488.19473663
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2oc(=O)cc(c2cc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3
• InChI: InChI=1S/C28H28N2O6/c1-3-4-7-17-12-27(32)36-25-13-18(10-11-19(17)25)35-16-26(31)30-15-23-21(14-24(30)28(33)34-2)20-8-5-6-9-22(20)29-23/h5-6,8-13,24,29H,3-4,7,14-16H2,1-2H3/t24-/m0/s1
• InChIKey: BUSHNLZDNGEFGZ-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253603
• PubChem CID: 16399019

CALCULATED PROPERTIES

• Acid pKa: 15.320421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9961402
• LogD (pH = 7.4): 3.9961402
• Log P: 3.9961402
• Molar Refractivity: 133.2822 cm^3
• Polarizability: 52.66572 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds