4-methyl-2,3-dihydro-1H-indole

• ChemBase ID: 265673
• Molecular Formular: C9H11N
• Molecular Mass: 133.19034
• Monoisotopic Mass: 133.08914936
• SMILES: c12c(NCC2)cccc1C
• Canonical SMILES: Cc1cccc2c1CCN2
• InChI: InChI=1S/C9H11N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-4,10H,5-6H2,1H3
• InChIKey: BSRIUSPUGCAPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2,3-dihydro-1H-indole
• IUPAC Traditional name: 4-methyl-2,3-dihydro-1H-indole
• Synonyms: 4-methyl-2,3-dihydro-1H-indole

Database IDs

• MDL Number: MFCD08437632
• PubChem SID: 164321583
• PubChem CID: 583703

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9333172
• LogD (pH = 7.4): 1.9984368
• Log P: 1.9993339
• Molar Refractivity: 44.6026 cm^3
• Polarizability: 16.130907 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.275

Product Information

• Purity: 95%