4-(1H-indol-2-yl)quinoline hydrate

• ChemBase ID: 208461
• Molecular Formular: C17H14N2O
• Molecular Mass: 262.30586
• Monoisotopic Mass: 262.11061308
• SMILES: c1([nH]c2c(c1)cccc2)c1c2c(ncc1)cccc2.O
• Canonical SMILES: c1ccc2c(c1)c(ccn2)c1cc2c([nH]1)cccc2.O
• InChI: InChI=1S/C17H12N2.H2O/c1-3-7-15-12(5-1)11-17(19-15)14-9-10-18-16-8-4-2-6-13(14)16;/h1-11,19H;1H2
• InChIKey: CZUZEFGTIZTVEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-2-yl)quinoline hydrate
• IUPAC Traditional name: 4-(1H-indol-2-yl)quinoline hydrate

Database IDs

• PubChem SID: 164264371
• PubChem CID: 52994056

CALCULATED PROPERTIES

• Acid pKa: 14.916992
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7418835
• LogD (pH = 7.4): 3.7961466
• Log P: 3.796889
• Molar Refractivity: 76.0795 cm^3
• Polarizability: 33.490932 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Rare Derivatives of Natural Compounds