7-methoxy-3-[3-(propan-2-yloxy)propyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 198384
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c12c(ncn(c2=O)CCCOC(C)C)c2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2ncn(c1=O)CCCOC(C)C
• InChI: InChI=1S/C17H21N3O3/c1-11(2)23-8-4-7-20-10-18-15-13-6-5-12(22-3)9-14(13)19-16(15)17(20)21/h5-6,9-11,19H,4,7-8H2,1-3H3
• InChIKey: HZGIGAKWDMATSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-[3-(propan-2-yloxy)propyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-(3-isopropoxypropyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164254294
• PubChem CID: 1802208

CALCULATED PROPERTIES

• Acid pKa: 11.0015335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5954007
• LogD (pH = 7.4): 1.5957756
• Log P: 1.5958769
• Molar Refractivity: 90.2996 cm^3
• Polarizability: 34.45232 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds