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

• ChemBase ID: 187357
• Molecular Formular: C21H18N4O
• Molecular Mass: 342.39382
• Monoisotopic Mass: 342.14806122
• SMILES: c12c(ncn(c2=O)CCc2c[nH]c3c2cccc3)c2c([nH]1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N4O/c1-13-6-7-18-16(10-13)19-20(24-18)21(26)25(12-23-19)9-8-14-11-22-17-5-3-2-4-15(14)17/h2-7,10-12,22,24H,8-9H2,1H3
• InChIKey: KOQQJTQFEIMMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243267
• PubChem CID: 933373

CALCULATED PROPERTIES

• Acid pKa: 11.286015
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5914888
• LogD (pH = 7.4): 3.5924363
• Log P: 3.5924988
• Molar Refractivity: 104.2554 cm^3
• Polarizability: 40.503403 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds