2-(4-chloro-1H-indol-1-yl)ethan-1-amine

• ChemBase ID: 124961
• Molecular Formular: C10H11ClN2
• Molecular Mass: 194.66074
• Monoisotopic Mass: 194.06107604
• SMILES: c12ccn(c1cccc2Cl)CCN
• Canonical SMILES: NCCn1ccc2c1cccc2Cl
• InChI: InChI=1S/C10H11ClN2/c11-9-2-1-3-10-8(9)4-6-13(10)7-5-12/h1-4,6H,5,7,12H2
• InChIKey: VRXMBSSOAFZXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-indol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-chloroindol-1-yl)ethanamine
• Synonyms: 2-(4-chloro-1H-indol-1-yl)ethanamine

Database IDs

• PubChem SID: 162219314
• PubChem CID: 39732325

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9008877
• LogD (pH = 7.4): -0.114019886
• Log P: 2.1027448
• Molar Refractivity: 54.7958 cm^3
• Polarizability: 22.55377 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true