7,8-dimethoxy-3-(3-methoxypropyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 194661
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c12c(c3c([nH]1)cc(c(c3)OC)OC)ncn(c2=O)CCCOC
• Canonical SMILES: COCCCn1cnc2c(c1=O)[nH]c1c2cc(c(c1)OC)OC
• InChI: InChI=1S/C16H19N3O4/c1-21-6-4-5-19-9-17-14-10-7-12(22-2)13(23-3)8-11(10)18-15(14)16(19)20/h7-9,18H,4-6H2,1-3H3
• InChIKey: JKHPSEOGPAXJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-3-(3-methoxypropyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 7,8-dimethoxy-3-(3-methoxypropyl)-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164250571
• PubChem CID: 1748320

CALCULATED PROPERTIES

• Acid pKa: 11.302478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6643607
• LogD (pH = 7.4): 0.6647692
• Log P: 0.6648227
• Molar Refractivity: 87.5954 cm^3
• Polarizability: 33.30187 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds