2-(6-bromo-1H-indol-1-yl)ethan-1-amine

• ChemBase ID: 120207
• Molecular Formular: C10H11BrN2
• Molecular Mass: 239.11174
• Monoisotopic Mass: 238.01056036
• SMILES: n1(c2c(cc1)ccc(c2)Br)CCN
• Canonical SMILES: NCCn1ccc2c1cc(Br)cc2
• InChI: InChI=1S/C10H11BrN2/c11-9-2-1-8-3-5-13(6-4-12)10(8)7-9/h1-3,5,7H,4,6,12H2
• InChIKey: OMGVLLAFASAZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-1H-indol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(6-bromoindol-1-yl)ethanamine
• Synonyms: 2-(6-bromo-1H-indol-1-yl)ethanamine

Database IDs

• PubChem SID: 162214560
• PubChem CID: 39732331

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7361798
• LogD (pH = 7.4): 0.05068802
• Log P: 2.2674527
• Molar Refractivity: 57.6138 cm^3
• Polarizability: 23.323307 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true