5-bromo-3-methyl-1H-indole-2-carbohydrazide

• ChemBase ID: 59010
• Molecular Formular: C10H10BrN3O
• Molecular Mass: 268.1099
• Monoisotopic Mass: 267.00072396
• SMILES: c1cc(cc2c1[nH]c(c2C)C(=O)NN)Br
• Canonical SMILES: NNC(=O)c1[nH]c2c(c1C)cc(cc2)Br
• InChI: InChI=1S/C10H10BrN3O/c1-5-7-4-6(11)2-3-8(7)13-9(5)10(15)14-12/h2-4,13H,12H2,1H3,(H,14,15)
• InChIKey: OMCXWXWQJHHURB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methyl-1H-indole-2-carbohydrazide
• IUPAC Traditional name: 5-bromo-3-methyl-1H-indole-2-carbohydrazide
• Synonyms: 5-Bromo-3-methyl-1H-indole-2-carbohydrazide

Database IDs

• MDL Number: MFCD03686892
• PubChem SID: 162063773
• PubChem CID: 930125

CALCULATED PROPERTIES

• Acid pKa: 13.283344
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.8271737
• LogD (pH = 7.4): 1.8283323
• Log P: 1.8283476
• Molar Refractivity: 63.2485 cm^3
• Polarizability: 24.313206 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false