7-methoxy-3-(2-methylpropyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 209432
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c12c(ncn(c1=O)CC(C)C)c1c([nH]2)cc(cc1)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2ncn(c1=O)CC(C)C
• InChI: InChI=1S/C15H17N3O2/c1-9(2)7-18-8-16-13-11-5-4-10(20-3)6-12(11)17-14(13)15(18)19/h4-6,8-9,17H,7H2,1-3H3
• InChIKey: SNDHSPQMOXVXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-(2-methylpropyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 7-methoxy-3-(2-methylpropyl)-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164265342
• PubChem CID: 1786591

CALCULATED PROPERTIES

• Acid pKa: 11.001243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0531297
• LogD (pH = 7.4): 2.0537088
• Log P: 2.053813
• Molar Refractivity: 78.9675 cm^3
• Polarizability: 30.07685 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds