1,2-dimethyl-1H-indole-3-carbaldehyde

• ChemBase ID: 10498
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1ccc2c(c1)c(c(n2C)C)C=O
• Canonical SMILES: O=Cc1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C11H11NO/c1-8-10(7-13)9-5-3-4-6-11(9)12(8)2/h3-7H,1-2H3
• InChIKey: HYGUWHAXRMPCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1,2-dimethylindole-3-carbaldehyde
• Synonyms: 1,2-Dimethyl-3-formyl-1H-indole; 1,2-dimethyl-1H-indole-3-carbaldehyde; 1,2-Dimethyl-1H-indole-3-carboxaldehyde

Database IDs

• CAS Number: 38292-40-9
• MDL Number: MFCD00745294
• PubChem SID: 160973805
• PubChem CID: 599084

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2077475
• LogD (pH = 7.4): 2.2077475
• Log P: 2.2077475
• Molar Refractivity: 53.7749 cm^3
• Polarizability: 21.000368 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%