1-(3-{7-methoxy-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-3-yl}propyl)pyrrolidin-2-one

• ChemBase ID: 201693
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c12c(ncn(c2=O)CCCN2C(=O)CCC2)c2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2ncn(c1=O)CCCN1CCCC1=O
• InChI: InChI=1S/C18H20N4O3/c1-25-12-5-6-13-14(10-12)20-17-16(13)19-11-22(18(17)24)9-3-8-21-7-2-4-15(21)23/h5-6,10-11,20H,2-4,7-9H2,1H3
• InChIKey: INVMZBCTCSGRCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{7-methoxy-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-3-yl}propyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{7-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl}propyl)pyrrolidin-2-one

Database IDs

• PubChem SID: 164257603
• PubChem CID: 908931

CALCULATED PROPERTIES

• Acid pKa: 11.001585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3415185
• LogD (pH = 7.4): 0.3419097
• Log P: 0.34201127
• Molar Refractivity: 95.2743 cm^3
• Polarizability: 36.08985 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds