3-(pyrrolidine-1-carbonyl)-1H-indole

• ChemBase ID: 283350
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: c1(C(=O)N2CCCC2)c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)N1CCCC1
• InChI: InChI=1S/C13H14N2O/c16-13(15-7-3-4-8-15)11-9-14-12-6-2-1-5-10(11)12/h1-2,5-6,9,14H,3-4,7-8H2
• InChIKey: RHAGDVZHRHJRRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-carbonyl)-1H-indole
• IUPAC Traditional name: 3-(pyrrolidine-1-carbonyl)-1H-indole
• Synonyms: 3-(pyrrolidin-1-ylcarbonyl)-1H-indole

Database IDs

• MDL Number: MFCD03305785
• PubChem SID: 180668881
• PubChem CID: 1485569

CALCULATED PROPERTIES

• Acid pKa: 13.370214
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7757975
• LogD (pH = 7.4): 1.7757972
• Log P: 1.7757977
• Molar Refractivity: 63.5573 cm^3
• Polarizability: 25.025824 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.639

Product Information

• Purity: 95%