2-(2,3-dihydro-1H-indole-1-carbonyl)aniline

• ChemBase ID: 289953
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: O=C(c1ccccc1N)N1CCc2c1cccc2
• Canonical SMILES: Nc1ccccc1C(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C15H14N2O/c16-13-7-3-2-6-12(13)15(18)17-10-9-11-5-1-4-8-14(11)17/h1-8H,9-10,16H2
• InChIKey: WBIVLKJODIOWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indole-1-carbonyl)aniline
• IUPAC Traditional name: 2-(2,3-dihydroindole-1-carbonyl)aniline
• Synonyms: (2-Aminophenyl)(indolin-1-yl)methanone

Database IDs

• CAS Number: 21859-87-0
• PubChem SID: 180675484
• PubChem CID: 577461

CALCULATED PROPERTIES

• Acid pKa: 19.998186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7898648
• LogD (pH = 7.4): 2.7901556
• Log P: 2.7901592
• Molar Refractivity: 72.7174 cm^3
• Polarizability: 27.03554 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%