1-(7-amino-5-bromo-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 61516
• Molecular Formular: C10H11BrN2O
• Molecular Mass: 255.11114
• Monoisotopic Mass: 254.00547498
• SMILES: N1(c2c(cc(cc2CC1)Br)N)C(=O)C
• Canonical SMILES: Brc1cc(N)c2c(c1)CCN2C(=O)C
• InChI: InChI=1S/C10H11BrN2O/c1-6(14)13-3-2-7-4-8(11)5-9(12)10(7)13/h4-5H,2-3,12H2,1H3
• InChIKey: DBKBKWSBFWROLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-amino-5-bromo-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(7-amino-5-bromo-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-Acetyl-5-bromoindolin-7-amine

Database IDs

• CAS Number: 133433-62-2
• MDL Number: MFCD09258794
• PubChem SID: 162027257
• PubChem CID: 19711338

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.054318
• LogD (pH = 7.4): 1.0547322
• Log P: 1.0547374
• Molar Refractivity: 59.6697 cm^3
• Polarizability: 22.134972 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false