1-ethyl-1H-indole-3-carboxylic acid

• ChemBase ID: 31724
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(cn(c2c1cccc2)CC)C(=O)O
• Canonical SMILES: CCn1cc(c2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H11NO2/c1-2-12-7-9(11(13)14)8-5-3-4-6-10(8)12/h3-7H,2H2,1H3,(H,13,14)
• InChIKey: TWVUTEBEOYXQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 1-ethylindole-3-carboxylic acid
• Synonyms: 1-Ethyl-1H-indole-3-carboxylic acid

Database IDs

• CAS Number: 132797-91-2
• MDL Number: MFCD04035647
• PubChem SID: 160995031
• PubChem CID: 3697160

CALCULATED PROPERTIES

• Acid pKa: 3.5164864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3342557
• LogD (pH = 7.4): -1.0603213
• Log P: 2.3100748
• Molar Refractivity: 54.046 cm^3
• Polarizability: 21.470724 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.039

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%