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

• ChemBase ID: 258408
• Molecular Formular: C9H11N
• Molecular Mass: 133.19034
• Monoisotopic Mass: 133.08914936
• SMILES: N1c2c(C(C1)C)cccc2
• Canonical SMILES: CC1CNc2c1cccc2
• InChI: InChI=1S/C9H11N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-5,7,10H,6H2,1H3
• InChIKey: BFQARNDIMKOOQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4375-15-9
• MDL Number: MFCD07772115
• PubChem SID: 164314318
• PubChem CID: 524504

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8070421
• LogD (pH = 7.4): 1.8503047
• Log P: 1.8508853
• Molar Refractivity: 44.033 cm^3
• Polarizability: 16.210749 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.295

Product Information

• Purity: 95%