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

• ChemBase ID: 191393
• Molecular Formular: C13H12ClN3O2
• Molecular Mass: 277.70628
• Monoisotopic Mass: 277.06180432
• SMILES: c12c(ncn(c2=O)CCOC)c2c([nH]1)ccc(c2)Cl
• Canonical SMILES: COCCn1cnc2c(c1=O)[nH]c1c2cc(cc1)Cl
• InChI: InChI=1S/C13H12ClN3O2/c1-19-5-4-17-7-15-11-9-6-8(14)2-3-10(9)16-12(11)13(17)18/h2-3,6-7,16H,4-5H2,1H3
• InChIKey: ORGUZCSZDHDWJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247303
• PubChem CID: 1769768

CALCULATED PROPERTIES

• Acid pKa: 10.948872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5240331
• LogD (pH = 7.4): 1.5241398
• Log P: 1.5242501
• Molar Refractivity: 74.6084 cm^3
• Polarizability: 28.293108 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