1-cyclopentyl-2,3-dihydro-1H-indole-5-carbaldehyde

• ChemBase ID: 17194
• Molecular Formular: C14H17NO
• Molecular Mass: 215.29088
• Monoisotopic Mass: 215.13101417
• SMILES: c12N(C3CCCC3)CCc1cc(cc2)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)CCN2C1CCCC1
• InChI: InChI=1S/C14H17NO/c16-10-11-5-6-14-12(9-11)7-8-15(14)13-3-1-2-4-13/h5-6,9-10,13H,1-4,7-8H2
• InChIKey: KNCJUEVZZWFRFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-2,3-dihydro-1H-indole-5-carbaldehyde
• IUPAC Traditional name: 1-cyclopentyl-2,3-dihydroindole-5-carbaldehyde
• Synonyms: 1-Cyclopentyl-2,3-dihydro-1H-indole-5-carbaldehyde

Database IDs

• MDL Number: MFCD07186425
• PubChem SID: 160980501
• PubChem CID: 3159661

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1856256
• LogD (pH = 7.4): 3.1883476
• Log P: 3.1883824
• Molar Refractivity: 66.7934 cm^3
• Polarizability: 24.718334 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false