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

• ChemBase ID: 190545
• Molecular Formular: C20H15ClN4O
• Molecular Mass: 362.8123
• Monoisotopic Mass: 362.0934388
• SMILES: c12c(ncn(c2=O)CCc2c[nH]c3c2cccc3)c2c([nH]1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H15ClN4O/c21-13-5-6-17-15(9-13)18-19(24-17)20(26)25(11-23-18)8-7-12-10-22-16-4-2-1-3-14(12)16/h1-6,9-11,22,24H,7-8H2
• InChIKey: OBLAUFQDSRJZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246455
• PubChem CID: 1745539

CALCULATED PROPERTIES

• Acid pKa: 10.951999
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.682654
• LogD (pH = 7.4): 3.6830091
• Log P: 3.683122
• Molar Refractivity: 104.019 cm^3
• Polarizability: 40.552647 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds