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

• ChemBase ID: 23349
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: N1(C(=O)c2cc(N)ccc2)c2c(CC1)cccc2
• Canonical SMILES: Nc1cccc(c1)C(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C15H14N2O/c16-13-6-3-5-12(10-13)15(18)17-9-8-11-4-1-2-7-14(11)17/h1-7,10H,8-9,16H2
• InChIKey: IMSWSKYWTRVQCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09737170
• PubChem SID: 160986656
• PubChem CID: 16790384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1384592
• LogD (pH = 7.4): 2.140138
• Log P: 2.1401591
• Molar Refractivity: 72.7174 cm^3
• Polarizability: 27.034418 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.914

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%