1H-indole-3-carbaldehyde

• ChemBase ID: 171618
• Molecular Formular: C9H7NO
• Molecular Mass: 146.15063484
• Monoisotopic Mass: 146.05611869
• SMILES: c1ccc2c(c1)c(c[nH]2)[13CH]=O
• Canonical SMILES: O=[13CH]c1c[nH]c2c1cccc2
• InChI: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H/i6+1
• InChIKey: OLNJUISKUQQNIM-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-3-carbaldehyde
• IUPAC Traditional name: indole-3-carboxaldehyde
• Synonyms: 3-Formylindole-13C; 2H-Indole-3-carboxaldehyde-13C; Indole-3-carboxaldehyde-13C

Database IDs

• CAS Number: 1093452-52-8
• PubChem SID: 164227528
• PubChem CID: 46781956

CALCULATED PROPERTIES

• Acid pKa: 13.54281
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7845101
• LogD (pH = 7.4): 1.7845099
• Log P: 1.7845101
• Molar Refractivity: 43.7285 cm^3
• Polarizability: 17.474705 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Solid