3-[2-(dimethylamino)ethyl]-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 192021
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c12c(c3c([nH]1)cc(c(c3)OC)OC)ncn(c2=O)CCN(C)C
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncn(c1=O)CCN(C)C
• InChI: InChI=1S/C16H20N4O3/c1-19(2)5-6-20-9-17-14-10-7-12(22-3)13(23-4)8-11(10)18-15(14)16(20)21/h7-9,18H,5-6H2,1-4H3
• InChIKey: RSSIOHXLVHCLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164247931
• PubChem CID: 906033

CALCULATED PROPERTIES

• Acid pKa: 11.301298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0690215
• LogD (pH = 7.4): -0.2984279
• Log P: 0.670483
• Molar Refractivity: 89.7056 cm^3
• Polarizability: 34.124317 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds