1-methyl-3-(piperazine-1-carbonyl)-1H-indole

• ChemBase ID: 124307
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCNCC1
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCNCC1
• InChI: InChI=1S/C14H17N3O/c1-16-10-12(11-4-2-3-5-13(11)16)14(18)17-8-6-15-7-9-17/h2-5,10,15H,6-9H2,1H3
• InChIKey: XFVIMJKDYOLRBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(piperazine-1-carbonyl)-1H-indole
• IUPAC Traditional name: 1-methyl-3-(piperazine-1-carbonyl)indole
• Synonyms: (1-methyl-1H-indol-3-yl)(piperazin-1-yl)methanone

Database IDs

• PubChem SID: 162218660
• PubChem CID: 39732563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2162627
• LogD (pH = 7.4): 0.49762735
• Log P: 1.057748
• Molar Refractivity: 71.6684 cm^3
• Polarizability: 28.310482 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true