1-methyl-2-(piperazine-1-carbonyl)-1H-indole hydrochloride

• ChemBase ID: 55738
• Molecular Formular: C14H18ClN3O
• Molecular Mass: 279.76522
• Monoisotopic Mass: 279.11383989
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCNCC1.Cl
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)N1CCNCC1.Cl
• InChI: InChI=1S/C14H17N3O.ClH/c1-16-12-5-3-2-4-11(12)10-13(16)14(18)17-8-6-15-7-9-17;/h2-5,10,15H,6-9H2,1H3;1H
• InChIKey: MLOYAHWCZJOCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(piperazine-1-carbonyl)-1H-indole hydrochloride
• IUPAC Traditional name: 1-methyl-2-(piperazine-1-carbonyl)indole hydrochloride
• Synonyms: 1-Methyl-2-(piperazin-1-ylcarbonyl)-1H-indole hydrochloride

Database IDs

• MDL Number: MFCD19103318
• PubChem SID: 162060501
• PubChem CID: 56773726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2962035
• LogD (pH = 7.4): 0.41767582
• Log P: 0.97774905
• Molar Refractivity: 71.5459 cm^3
• Polarizability: 28.310513 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false