2-(1H-indol-3-yl)-1-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]ethanone

C24H23N5O2S — CID 55860738

IUPAC2-(1H-indol-3-yl)-1-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)c2c[nH]c(=S)n2-c2ccccc2)CC1
InChIInChI=1S/C24H23N5O2S/c30-22(14-17-15-25-20-9-5-4-8-19(17)20)27-10-12-28(13-11-27)23(31)21-16-26-24(32)29(21)18-6-2-1-3-7-18/h1-9,15-16,25H,10-14H2,(H,26,32)
InChIKeyBZFCZBLSBUZUIW-UHFFFAOYSA-N
MW445.55 g/mol
LogP3.54
Rot. Bonds4

About 2-(1H-indol-3-yl)-1-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]ethanone

2-(1H-indol-3-yl)-1-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]ethanone (PubChem CID 55860738) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]ethanone
PubChem CID55860738
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name2-(1H-indol-3-yl)-1-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)c2c[nH]c(=S)n2-c2ccccc2)CC1
InChIInChI=1S/C24H23N5O2S/c30-22(14-17-15-25-20-9-5-4-8-19(17)20)27-10-12-28(13-11-27)23(31)21-16-26-24(32)29(21)18-6-2-1-3-7-18/h1-9,15-16,25H,10-14H2,(H,26,32)
InChIKeyBZFCZBLSBUZUIW-UHFFFAOYSA-N
XLogP3.54
TPSA77.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 18108153
1-[2-(1H-indol-3-yl)acetyl]-4-phenyl-1,4-diazepan-5-one
CID 110867163
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
1-[4-(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 55810437
1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 32770411
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445
2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110815945
2-(1H-indol-3-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496756
2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110807857
2-(1H-indol-3-yl)-1-[4-[2-(N-methylanilino)benzoyl]piperazin-1-yl]ethanone
CID 55810442
2-(1H-indol-3-yl)-1-[4-(5-phenyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]ethanone
CID 55932242

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1H-indol-3-yl)-1-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]ethanone (CID 55860738) is 2-(1H-indol-3-yl)-1-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1H-indol-3-yl)-1-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]ethanone is O=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)c2c[nH]c(=S)n2-c2ccccc2)CC1.
What is the InChIKey of 2-(1H-indol-3-yl)-1-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is BZFCZBLSBUZUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c30-22(14-17-15-25-20-9-5-4-8-19(17)20)27-10-12-28(13-11-27)23(31)21-16-26-24(32)29(21)18-6-2-1-3-7-18/h1-9,15-16,25H,10-14H2,(H,26,32).
What are the key properties of 2-(1H-indol-3-yl)-1-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]ethanone?
2-(1H-indol-3-yl)-1-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 445.55 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55860738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).