1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde

C21H17Cl3FN3O4S — CID 118648097

IUPAC1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde
SMILESO=Cc1cn(S(=O)(=O)c2cccc(F)c2)c2cccc(N3CCN(C(=O)C(Cl)(Cl)Cl)CC3)c12
InChIInChI=1S/C21H17Cl3FN3O4S/c22-21(23,24)20(30)27-9-7-26(8-10-27)17-5-2-6-18-19(17)14(13-29)12-28(18)33(31,32)16-4-1-3-15(25)11-16/h1-6,11-13H,7-10H2
InChIKeyXAVPDEFMSRNGHU-UHFFFAOYSA-N
MW532.81 g/mol
LogP3.85
Rot. Bonds4

About 1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde

1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde (PubChem CID 118648097) has the molecular formula C21H17Cl3FN3O4S and a molecular weight of 532.81 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde
PubChem CID118648097
Molecular FormulaC21H17Cl3FN3O4S
Molecular Weight532.81 g/mol
Exact Mass531.00
IUPAC Name1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde
SMILESO=Cc1cn(S(=O)(=O)c2cccc(F)c2)c2cccc(N3CCN(C(=O)C(Cl)(Cl)Cl)CC3)c12
InChIInChI=1S/C21H17Cl3FN3O4S/c22-21(23,24)20(30)27-9-7-26(8-10-27)17-5-2-6-18-19(17)14(13-29)12-28(18)33(31,32)16-4-1-3-15(25)11-16/h1-6,11-13H,7-10H2
InChIKeyXAVPDEFMSRNGHU-UHFFFAOYSA-N
XLogP3.85
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.81
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde
CID 118648029
1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone
CID 126740581
1-(3-chlorophenyl)sulfonyl-4-iodoindole-3-carbaldehyde
CID 170556024
1-(benzenesulfonyl)-4-iodoindole-3-carbaldehyde
CID 170556036
2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 141378695
tert-butyl 4-[1-(3-bromophenyl)sulfonyl-3-formylindol-5-yl]piperazine-1-carboxylate
CID 118648052
3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole
CID 126754890
1-(benzenesulfonyl)-5-fluoroindole-3-carbaldehyde
CID 151908022
1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-3-carbaldehyde
CID 170556045
1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde
CID 160831634
4-cyclopropyl-5-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carbaldehyde
CID 178134450
1-(3-fluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrole-3-carbaldehyde
CID 135353595

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde?
The IUPAC name of 1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde (CID 118648097) is 1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde.
What is the SMILES notation for 1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde?
The canonical SMILES for 1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde is O=Cc1cn(S(=O)(=O)c2cccc(F)c2)c2cccc(N3CCN(C(=O)C(Cl)(Cl)Cl)CC3)c12.
What is the InChIKey of 1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde?
The InChIKey is XAVPDEFMSRNGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3FN3O4S/c22-21(23,24)20(30)27-9-7-26(8-10-27)17-5-2-6-18-19(17)14(13-29)12-28(18)33(31,32)16-4-1-3-15(25)11-16/h1-6,11-13H,7-10H2.
What are the key properties of 1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde?
1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde has a molecular weight of 532.81 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde is sourced from PubChem (CID 118648097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).