1-methyl-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1H-indole

• ChemBase ID: 224784
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: C(=O)(N1CCN(CC1)C/C=C/c1ccccc1)c1cc2n(ccc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-24-13-11-20-9-10-21(18-22(20)24)23(27)26-16-14-25(15-17-26)12-5-8-19-6-3-2-4-7-19/h2-11,13,18H,12,14-17H2,1H3/b8-5+
• InChIKey: NZLIKGCZOIYKRO-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 1-methyl-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}indole

Database IDs

• PubChem SID: 164280694
• PubChem CID: 52905315

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8079495
• LogD (pH = 7.4): 3.732049
• Log P: 3.7751846
• Molar Refractivity: 111.8943 cm^3
• Polarizability: 43.318874 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds