3-phenyl-1H-indole-2-carbohydrazide

• ChemBase ID: 40804
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: c1([nH]c2c(c1c1ccccc1)cccc2)C(=O)NN
• Canonical SMILES: NNC(=O)c1[nH]c2c(c1c1ccccc1)cccc2
• InChI: InChI=1S/C15H13N3O/c16-18-15(19)14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)17-14/h1-9,17H,16H2,(H,18,19)
• InChIKey: YJCHFYZYBSUQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1H-indole-2-carbohydrazide
• IUPAC Traditional name: 3-phenyl-1H-indole-2-carbohydrazide
• Synonyms: 3-Phenyl-1H-indole-2-carbohydrazide

Database IDs

• CAS Number: 105492-12-4
• MDL Number: MFCD00974217
• PubChem SID: 162045567
• PubChem CID: 2763658

CALCULATED PROPERTIES

• Acid pKa: 12.249394
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.192374
• LogD (pH = 7.4): 2.1933806
• Log P: 2.193399
• Molar Refractivity: 75.7207 cm^3
• Polarizability: 30.851746 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240 °C; 238-240°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%