methyl (3S)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 195972
• Molecular Formular: C28H28N2O6
• Molecular Mass: 488.53172
• Monoisotopic Mass: 488.19473663
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1c(c2c(c(cc(=O)o2)CCC)cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3
• InChI: InChI=1S/C28H28N2O6/c1-4-7-17-12-26(32)36-27-16(2)24(11-10-18(17)27)35-15-25(31)30-14-22-20(13-23(30)28(33)34-3)19-8-5-6-9-21(19)29-22/h5-6,8-12,23,29H,4,7,13-15H2,1-3H3/t23-/m0/s1
• InChIKey: GFLUJKDUGQQBPE-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251882
• PubChem CID: 16398692

CALCULATED PROPERTIES

• Acid pKa: 15.320384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.064993
• LogD (pH = 7.4): 4.064993
• Log P: 4.064993
• Molar Refractivity: 133.7224 cm^3
• Polarizability: 52.591133 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds