1-(propan-2-yl)-2,3-dihydro-1H-indole-5-carbaldehyde

• ChemBase ID: 16959
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: c12c(cc(cc2)C=O)CCN1C(C)C
• Canonical SMILES: O=Cc1ccc2c(c1)CCN2C(C)C
• InChI: InChI=1S/C12H15NO/c1-9(2)13-6-5-11-7-10(8-14)3-4-12(11)13/h3-4,7-9H,5-6H2,1-2H3
• InChIKey: XDLHBFVYGIYBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-2,3-dihydro-1H-indole-5-carbaldehyde
• IUPAC Traditional name: 1-isopropyl-2,3-dihydroindole-5-carbaldehyde
• Synonyms: 1-isopropylindoline-5-carbaldehyde; 1-Isopropyl-2,3-dihydro-1H-indole-5-carbaldehyde

Database IDs

• CAS Number: 876710-70-2
• MDL Number: MFCD07186368
• PubChem SID: 160980266
• PubChem CID: 3157475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6051412
• LogD (pH = 7.4): 2.6070392
• Log P: 2.6070635
• Molar Refractivity: 59.5476 cm^3
• Polarizability: 21.76339 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