8-methoxy-3-(3-methoxypropyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 187337
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c12c(ncn(c2=O)CCCOC)c2c([nH]1)ccc(c2)OC
• Canonical SMILES: COCCCn1cnc2c(c1=O)[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C15H17N3O3/c1-20-7-3-6-18-9-16-13-11-8-10(21-2)4-5-12(11)17-14(13)15(18)19/h4-5,8-9,17H,3,6-7H2,1-2H3
• InChIKey: ZSHLBQRQGYTHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-(3-methoxypropyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 8-methoxy-3-(3-methoxypropyl)-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164243247
• PubChem CID: 1764567

CALCULATED PROPERTIES

• Acid pKa: 11.320449
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8216957
• LogD (pH = 7.4): 0.8224381
• Log P: 0.822494
• Molar Refractivity: 81.1322 cm^3
• Polarizability: 30.772047 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds