3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 186900
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: c12c(ncn(c2=O)CCc2c[nH]c3c2cccc3)c2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N4O2/c1-27-14-6-7-18-16(10-14)19-20(24-18)21(26)25(12-23-19)9-8-13-11-22-17-5-3-2-4-15(13)17/h2-7,10-12,22,24H,8-9H2,1H3
• InChIKey: DYCYEVSKLNCYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164242810
• PubChem CID: 1756947

CALCULATED PROPERTIES

• Acid pKa: 11.3200445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.920513
• LogD (pH = 7.4): 2.921349
• Log P: 2.921406
• Molar Refractivity: 105.6774 cm^3
• Polarizability: 41.221985 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds