1-benzyl-2,3-dimethyl-1H-indole-5-carbohydrazide

• ChemBase ID: 27138
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: n1(c(c(c2c1ccc(c2)C(=O)NN)C)C)Cc1ccccc1
• Canonical SMILES: NNC(=O)c1ccc2c(c1)c(C)c(n2Cc1ccccc1)C
• InChI: InChI=1S/C18H19N3O/c1-12-13(2)21(11-14-6-4-3-5-7-14)17-9-8-15(10-16(12)17)18(22)20-19/h3-10H,11,19H2,1-2H3,(H,20,22)
• InChIKey: YSSQJNRFRYJBMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2,3-dimethyl-1H-indole-5-carbohydrazide
• IUPAC Traditional name: 1-benzyl-2,3-dimethylindole-5-carbohydrazide
• Synonyms: 1-Benzyl-2,3-dimethyl-1H-indole-5-carbohydrazide

Database IDs

• CAS Number: 350990-21-5
• MDL Number: MFCD01922190
• PubChem SID: 160990445
• PubChem CID: 840742

CALCULATED PROPERTIES

• Acid pKa: 14.429395
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2864408
• LogD (pH = 7.4): 3.2872934
• Log P: 3.2873044
• Molar Refractivity: 90.4072 cm^3
• Polarizability: 34.712536 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false