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

• ChemBase ID: 197211
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)OC)c1c([nH]2)cc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1cnc2c(c1=O)[nH]c1c2ccc(c1)OC
• InChI: InChI=1S/C19H17N3O3/c1-24-13-5-3-12(4-6-13)10-22-11-20-17-15-8-7-14(25-2)9-16(15)21-18(17)19(22)23/h3-9,11,21H,10H2,1-2H3
• InChIKey: RSPOEVZKPMMQTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253121
• PubChem CID: 907470

CALCULATED PROPERTIES

• Acid pKa: 10.992841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.376031
• LogD (pH = 7.4): 2.3762107
• Log P: 2.3763115
• Molar Refractivity: 96.2991 cm^3
• Polarizability: 36.661076 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds