2-chloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 80278
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: N1(CCN(c2c3c(ccc2)[nH]cc3)CC1)C(=O)C(Cl)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1cc[nH]2)C(Cl)C
• InChI: InChI=1S/C15H18ClN3O/c1-11(16)15(20)19-9-7-18(8-10-19)14-4-2-3-13-12(14)5-6-17-13/h2-6,11,17H,7-10H2,1H3
• InChIKey: KUAMAMZUHNQQKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]propan-1-one
• Synonyms: 2-chloro-1-[4-(1H-indol-4-yl)piperazino]propan-1-one

Database IDs

• MDL Number: MFCD00829512
• PubChem SID: 162067398
• PubChem CID: 2775972

CALCULATED PROPERTIES

• Acid pKa: 17.640436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.35883
• LogD (pH = 7.4): 2.3601568
• Log P: 2.3601737
• Molar Refractivity: 81.1415 cm^3
• Polarizability: 31.85281 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true