2-amino-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indole-3-carbonitrile

• ChemBase ID: 41693
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: C1CCc2c(C1)c(c(n2Cc1ccc(cc1)OC)N)C#N
• Canonical SMILES: COc1ccc(cc1)Cn1c2CCCCc2c(c1N)C#N
• InChI: InChI=1S/C17H19N3O/c1-21-13-8-6-12(7-9-13)11-20-16-5-3-2-4-14(16)15(10-18)17(20)19/h6-9H,2-5,11,19H2,1H3
• InChIKey: HMITZZIOYJRWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindole-3-carbonitrile
• Synonyms: 2-Amino-1-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-indole-3-carbonitrile

Database IDs

• CAS Number: 113772-12-6
• MDL Number: MFCD03425783
• PubChem SID: 162046456
• PubChem CID: 2764069

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1763785
• LogD (pH = 7.4): 3.1764164
• Log P: 3.1764169
• Molar Refractivity: 83.9783 cm^3
• Polarizability: 31.360146 Å^3
• Polar Surface Area: 63.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%