(6-chloro-7-methyl-1H-indol-2-yl)methanamine

• ChemBase ID: 15593
• Molecular Formular: C10H11ClN2
• Molecular Mass: 194.66074
• Monoisotopic Mass: 194.06107604
• SMILES: [nH]1c(cc2c1c(c(cc2)Cl)C)CN
• Canonical SMILES: NCc1cc2c([nH]1)c(C)c(cc2)Cl
• InChI: InChI=1S/C10H11ClN2/c1-6-9(11)3-2-7-4-8(5-12)13-10(6)7/h2-4,13H,5,12H2,1H3
• InChIKey: HECWFEVSLMFIBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloro-7-methyl-1H-indol-2-yl)methanamine
• IUPAC Traditional name: (6-chloro-7-methyl-1H-indol-2-yl)methanamine
• Synonyms: [(6-Chloro-7-methyl-1H-indol-2-yl)-methyl]amine

Database IDs

• MDL Number: MFCD06800431
• PubChem SID: 160978900
• PubChem CID: 23004679

CALCULATED PROPERTIES

• Acid pKa: 15.723396
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.6804313
• LogD (pH = 7.4): 0.6021523
• Log P: 2.2352433
• Molar Refractivity: 55.3414 cm^3
• Polarizability: 22.54591 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false