3-benzyl-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 199528
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: c12c(c3c([nH]2)cc(c(c3)OC)OC)ncn(c1=O)Cc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncn(c1=O)Cc1ccccc1
• InChI: InChI=1S/C19H17N3O3/c1-24-15-8-13-14(9-16(15)25-2)21-18-17(13)20-11-22(19(18)23)10-12-6-4-3-5-7-12/h3-9,11,21H,10H2,1-2H3
• InChIKey: RFHLJIDYPQGDMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255438
• PubChem CID: 908148

CALCULATED PROPERTIES

• Acid pKa: 11.293812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3759782
• LogD (pH = 7.4): 2.3762586
• Log P: 2.3763115
• Molar Refractivity: 96.2991 cm^3
• Polarizability: 36.662647 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds