1-(1H-indole-2-carbonyl)piperidin-4-amine

• ChemBase ID: 124786
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C14H17N3O/c15-11-5-7-17(8-6-11)14(18)13-9-10-3-1-2-4-12(10)16-13/h1-4,9,11,16H,5-8,15H2
• InChIKey: FHJCEXVWFHABPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indole-2-carbonyl)piperidin-4-amine
• IUPAC Traditional name: 1-(1H-indole-2-carbonyl)piperidin-4-amine
• Synonyms: (4-aminopiperidin-1-yl)(1H-indol-2-yl)methanone

Database IDs

• PubChem SID: 162219139
• PubChem CID: 43556241

CALCULATED PROPERTIES

• Acid pKa: 12.331964
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5166473
• LogD (pH = 7.4): -1.9477097
• Log P: 0.50117916
• Molar Refractivity: 71.2756 cm^3
• Polarizability: 28.393549 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true