3-[2-(4-methoxyphenyl)ethyl]-8-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 186341
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c12c(ncn(c2=O)CCc2ccc(cc2)OC)c2c([nH]1)ccc(c2)C
• Canonical SMILES: COc1ccc(cc1)CCn1cnc2c(c1=O)[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C20H19N3O2/c1-13-3-8-17-16(11-13)18-19(22-17)20(24)23(12-21-18)10-9-14-4-6-15(25-2)7-5-14/h3-8,11-12,22H,9-10H2,1-2H3
• InChIKey: DCGFDHVQXXQZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242251
• PubChem CID: 932935

CALCULATED PROPERTIES

• Acid pKa: 11.286022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3353474
• LogD (pH = 7.4): 3.3360069
• Log P: 3.3360655
• Molar Refractivity: 99.6321 cm^3
• Polarizability: 37.76387 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds