[1-(4-fluorophenyl)sulfonyl-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone

C20H19FN4O5S — CID 10478726

IUPAC[1-(4-fluorophenyl)sulfonyl-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C20H19FN4O5S/c1-22-8-10-23(11-9-22)20(26)18-13-24(19-7-4-15(25(27)28)12-17(18)19)31(29,30)16-5-2-14(21)3-6-16/h2-7,12-13H,8-11H2,1H3
InChIKeyUEMFHQFJMMNSGC-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.31
Rot. Bonds4

About [1-(4-fluorophenyl)sulfonyl-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone

[1-(4-fluorophenyl)sulfonyl-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 10478726) has the molecular formula C20H19FN4O5S and a molecular weight of 446.46 g/mol. Its IUPAC name is [1-(4-fluorophenyl)sulfonyl-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)sulfonyl-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID10478726
Molecular FormulaC20H19FN4O5S
Molecular Weight446.46 g/mol
Exact Mass446.11
IUPAC Name[1-(4-fluorophenyl)sulfonyl-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C20H19FN4O5S/c1-22-8-10-23(11-9-22)20(26)18-13-24(19-7-4-15(25(27)28)12-17(18)19)31(29,30)16-5-2-14(21)3-6-16/h2-7,12-13H,8-11H2,1H3
InChIKeyUEMFHQFJMMNSGC-UHFFFAOYSA-N
XLogP2.31
TPSA105.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-(4-fluorophenyl)sulfonyl-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 10387856
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 23876977
1-(4-fluorophenyl)sulfonyl-3-(4-methylpiperazin-1-yl)indole
CID 23624297
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 134055484
[2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 62171291
(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 3849279
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11857190
[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 11857189
(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 10807301
1-(4-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole
CID 66852288
4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 37443463

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)sulfonyl-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(4-fluorophenyl)sulfonyl-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 10478726) is [1-(4-fluorophenyl)sulfonyl-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(4-fluorophenyl)sulfonyl-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(4-fluorophenyl)sulfonyl-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc([N+](=O)[O-])cc23)CC1.
What is the InChIKey of [1-(4-fluorophenyl)sulfonyl-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is UEMFHQFJMMNSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O5S/c1-22-8-10-23(11-9-22)20(26)18-13-24(19-7-4-15(25(27)28)12-17(18)19)31(29,30)16-5-2-14(21)3-6-16/h2-7,12-13H,8-11H2,1H3.
What are the key properties of [1-(4-fluorophenyl)sulfonyl-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-(4-fluorophenyl)sulfonyl-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 446.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)sulfonyl-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 10478726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).