3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-methylpyrrolidine-2,5-dione

• ChemBase ID: 226687
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: N1(C(=O)C(N2Cc3c(c4c([nH]3)ccc(c4)OC)CC2)CC1=O)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)C
• InChI: InChI=1S/C17H19N3O3/c1-19-16(21)8-15(17(19)22)20-6-5-11-12-7-10(23-2)3-4-13(12)18-14(11)9-20/h3-4,7,15,18H,5-6,8-9H2,1-2H3
• InChIKey: BXRYGYIQEUOTHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-methylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-methylpyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164282597
• PubChem CID: 71671164

CALCULATED PROPERTIES

• Acid pKa: 16.521736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60517764
• LogD (pH = 7.4): 0.84514123
• Log P: 0.849246
• Molar Refractivity: 85.5925 cm^3
• Polarizability: 34.04524 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds