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

• ChemBase ID: 194860
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: c12c(c3c([nH]1)cc(c(c3)OC)OC)ncn(c2=O)CCCO
• Canonical SMILES: OCCCn1cnc2c(c1=O)[nH]c1c2cc(c(c1)OC)OC
• InChI: InChI=1S/C15H17N3O4/c1-21-11-6-9-10(7-12(11)22-2)17-14-13(9)16-8-18(15(14)20)4-3-5-19/h6-8,17,19H,3-5H2,1-2H3
• InChIKey: RDCDSEMLUBDDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250770
• PubChem CID: 1798372

CALCULATED PROPERTIES

• Acid pKa: 11.302468
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0212398
• LogD (pH = 7.4): 0.02164273
• Log P: 0.02169617
• Molar Refractivity: 82.8442 cm^3
• Polarizability: 31.394367 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds