2,3-dihydro-1H-indole-6-carbaldehyde hydrochloride

• ChemBase ID: 799688
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: Cl.C1Cc2ccc(cc2N1)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)NCC2.Cl
• InChI: InChI=1S/C9H9NO.ClH/c11-6-7-1-2-8-3-4-10-9(8)5-7;/h1-2,5-6,10H,3-4H2;1H
• InChIKey: XSNGNSZTMBQOAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indole-6-carbaldehyde hydrochloride
• IUPAC Traditional name: 2,3-dihydro-1H-indole-6-carbaldehyde hydrochloride
• Synonyms: 6-Formyl-2,3-dihydro-1H-indole hydrochloride

Database IDs

• CAS Number: 1187932-96-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1853673
• LogD (pH = 7.4): 1.198248
• Log P: 1.1984148
• Molar Refractivity: 46.1454 cm^3
• Polarizability: 16.234835 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true