1-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1H-indole

• ChemBase ID: 260136
• Molecular Formular: C14H11ClN2O
• Molecular Mass: 258.70294
• Monoisotopic Mass: 258.05599066
• SMILES: N1(C(=O)c2cnc(cc2)Cl)c2c(CC1)cccc2
• Canonical SMILES: Clc1ccc(cn1)C(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C14H11ClN2O/c15-13-6-5-11(9-16-13)14(18)17-8-7-10-3-1-2-4-12(10)17/h1-6,9H,7-8H2
• InChIKey: NCJRCJVMUMSAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-(6-chloropyridine-3-carbonyl)-2,3-dihydroindole
• Synonyms: 1-[(6-chloropyridin-3-yl)carbonyl]-2,3-dihydro-1H-indole

Database IDs

• MDL Number: MFCD07829837
• PubChem SID: 164316046
• PubChem CID: 20116064

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5756342
• LogD (pH = 7.4): 2.5756347
• Log P: 2.5756347
• Molar Refractivity: 71.7262 cm^3
• Polarizability: 26.92542 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.251

Product Information

• Purity: 95%