1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-amine

• ChemBase ID: 129291
• Molecular Formular: C11H12ClFN2
• Molecular Mass: 226.6777832
• Monoisotopic Mass: 226.06730429
• SMILES: Clc1cc2n(CC(C)N)ccc2cc1F
• Canonical SMILES: CC(Cn1ccc2c1cc(Cl)c(c2)F)N
• InChI: InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3
• InChIKey: XJJZQXUGLLXTHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-amine
• IUPAC Traditional name: 1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine
• Synonyms: Ro60-0175

Database IDs

• CAS Number: 169675-09-6
• PubChem SID: 162223585
• PubChem CID: 5191289; 5312145
• Wikipedia Title: Ro60-0175

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.35367453
• LogD (pH = 7.4): 0.2564165
• Log P: 2.6620216
• Molar Refractivity: 59.431 cm^3
• Polarizability: 24.042067 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true