3-(3-ethoxypropyl)-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 194663
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c12c(c3c([nH]1)cc(c(c3)OC)OC)ncn(c2=O)CCCOCC
• Canonical SMILES: CCOCCCn1cnc2c(c1=O)[nH]c1c2cc(c(c1)OC)OC
• InChI: InChI=1S/C17H21N3O4/c1-4-24-7-5-6-20-10-18-15-11-8-13(22-2)14(23-3)9-12(11)19-16(15)17(20)21/h8-10,19H,4-7H2,1-3H3
• InChIKey: LFFHAPRZZWHRKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethoxypropyl)-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-(3-ethoxypropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164250573
• PubChem CID: 1748322

CALCULATED PROPERTIES

• Acid pKa: 11.302478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.021189
• LogD (pH = 7.4): 1.0215774
• Log P: 1.0216306
• Molar Refractivity: 92.344 cm^3
• Polarizability: 35.13941 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds