1-(3-aminopropyl)-1H-indole-5-carboxamide

• ChemBase ID: 282564
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1(c2c(cc1)cc(C(=O)N)cc2)CCCN
• Canonical SMILES: NCCCn1ccc2c1ccc(c2)C(=O)N
• InChI: InChI=1S/C12H15N3O/c13-5-1-6-15-7-4-9-8-10(12(14)16)2-3-11(9)15/h2-4,7-8H,1,5-6,13H2,(H2,14,16)
• InChIKey: ADRBNMQDVXZVET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)-1H-indole-5-carboxamide
• IUPAC Traditional name: 1-(3-aminopropyl)indole-5-carboxamide
• Synonyms: 1-(3-aminopropyl)-1H-indole-5-carboxamide

Database IDs

• MDL Number: MFCD18089669
• PubChem SID: 180668095
• PubChem CID: 50989769

CALCULATED PROPERTIES

• Acid pKa: 14.542246
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6166017
• LogD (pH = 7.4): -2.2566257
• Log P: 0.4093001
• Molar Refractivity: 63.9348 cm^3
• Polarizability: 25.348984 Å^3
• Polar Surface Area: 74.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.859

Product Information

• Purity: 95%