1-propanoyl-2,3-dihydro-1H-indole-5-carboxylic acid

• ChemBase ID: 260063
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(c2c(cc(C(=O)O)cc2)CC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C12H13NO3/c1-2-11(14)13-6-5-8-7-9(12(15)16)3-4-10(8)13/h3-4,7H,2,5-6H2,1H3,(H,15,16)
• InChIKey: OBPPDXQBSPJLET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propanoyl-2,3-dihydro-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 1-propanoyl-2,3-dihydroindole-5-carboxylic acid
• Synonyms: 1-propanoyl-2,3-dihydro-1H-indole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11177687
• PubChem SID: 164315973
• PubChem CID: 43088492

CALCULATED PROPERTIES

• Acid pKa: 4.1171947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07568601
• LogD (pH = 7.4): -1.6150221
• Log P: 1.4730295
• Molar Refractivity: 59.2296 cm^3
• Polarizability: 22.348455 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 1.794

Product Information

• Purity: 95%