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

• ChemBase ID: 186432
• Molecular Formular: C18H15N3O2
• Molecular Mass: 305.3306
• Monoisotopic Mass: 305.11642674
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)OC)c1c([nH]2)cccc1
• Canonical SMILES: COc1ccc(cc1)Cn1cnc2c(c1=O)[nH]c1c2cccc1
• InChI: InChI=1S/C18H15N3O2/c1-23-13-8-6-12(7-9-13)10-21-11-19-16-14-4-2-3-5-15(14)20-17(16)18(21)22/h2-9,11,20H,10H2,1H3
• InChIKey: UKCHEPHAVVNOAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242342
• PubChem CID: 933018

CALCULATED PROPERTIES

• Acid pKa: 11.058675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5334778
• LogD (pH = 7.4): 2.5338929
• Log P: 2.5339828
• Molar Refractivity: 89.8359 cm^3
• Polarizability: 34.152706 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds