1-[(4-chlorophenyl)methyl]-1H-indol-5-amine

• ChemBase ID: 121274
• Molecular Formular: C15H13ClN2
• Molecular Mass: 256.73012
• Monoisotopic Mass: 256.07672611
• SMILES: n1(c2c(cc1)cc(cc2)N)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1ccc2c1ccc(c2)N
• InChI: InChI=1S/C15H13ClN2/c16-13-3-1-11(2-4-13)10-18-8-7-12-9-14(17)5-6-15(12)18/h1-9H,10,17H2
• InChIKey: OHQVDMFNZONNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-1H-indol-5-amine
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]indol-5-amine
• Synonyms: 1-(4-chlorobenzyl)-1H-indol-5-amine

Database IDs

• PubChem SID: 162215627
• PubChem CID: 43165378

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7894354
• LogD (pH = 7.4): 3.7952018
• Log P: 3.7952757
• Molar Refractivity: 76.159 cm^3
• Polarizability: 29.919151 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true