8-bromo-3-(3-ethoxypropyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 188798
• Molecular Formular: C15H16BrN3O2
• Molecular Mass: 350.21044
• Monoisotopic Mass: 349.04258877
• SMILES: c12c(ncn(c2=O)CCCOCC)c2c([nH]1)ccc(c2)Br
• Canonical SMILES: CCOCCCn1cnc2c(c1=O)[nH]c1c2cc(cc1)Br
• InChI: InChI=1S/C15H16BrN3O2/c1-2-21-7-3-6-19-9-17-13-11-8-10(16)4-5-12(11)18-14(13)15(19)20/h4-5,8-9,18H,2-3,6-7H2,1H3
• InChIKey: BVIYROGMYOHIFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244708
• PubChem CID: 1789015

CALCULATED PROPERTIES

• Acid pKa: 10.980479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1053283
• LogD (pH = 7.4): 2.1056206
• Log P: 2.1057258
• Molar Refractivity: 87.0404 cm^3
• Polarizability: 32.851208 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds