3-(1H-indol-2-yl)aniline

• ChemBase ID: 73577
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: [nH]1c(cc2ccccc12)c1cccc(c1)N
• Canonical SMILES: Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C14H12N2/c15-12-6-3-5-10(8-12)14-9-11-4-1-2-7-13(11)16-14/h1-9,16H,15H2
• InChIKey: KMPALQUHKFNPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-2-yl)aniline
• IUPAC Traditional name: 3-(1H-indol-2-yl)aniline
• Synonyms: 2-(3-Aminophenyl)-1H-indole; 3-(1H-Indol-2-yl)aniline

Database IDs

• CAS Number: 6318-72-5
• MDL Number: MFCD00454976
• PubChem SID: 162038496
• PubChem CID: 233290

CALCULATED PROPERTIES

• Acid pKa: 15.078877
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.7903717
• LogD (pH = 7.4): 2.8100514
• Log P: 2.8103085
• Molar Refractivity: 66.8586 cm^3
• Polarizability: 27.86102 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive