3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole

C23H25N5O4S — CID 71075790

IUPAC3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole
SMILESCN(C)S(=O)(=O)N=C(c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C23H25N5O4S/c1-26(2)33(31,32)25-22(17-8-4-3-5-9-17)27-12-14-28(15-13-27)23(30)21(29)19-16-24-20-11-7-6-10-18(19)20/h3-11,16,24H,12-15H2,1-2H3
InChIKeyOLUSMSZJTLBZCP-UHFFFAOYSA-N
MW467.55 g/mol
LogP1.75
Rot. Bonds5

About 3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole

3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole (PubChem CID 71075790) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole
PubChem CID71075790
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole
SMILESCN(C)S(=O)(=O)N=C(c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C23H25N5O4S/c1-26(2)33(31,32)25-22(17-8-4-3-5-9-17)27-12-14-28(15-13-27)23(30)21(29)19-16-24-20-11-7-6-10-18(19)20/h3-11,16,24H,12-15H2,1-2H3
InChIKeyOLUSMSZJTLBZCP-UHFFFAOYSA-N
XLogP1.75
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide
CID 16729440
1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione
CID 7038521
3-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]-1,1-dimethylurea
CID 71075836
1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 166303520
1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 45486636
1-(2,5-dihydropyrrol-1-yl)-2-(1H-indol-3-yl)ethane-1,2-dione
CID 12745505
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7117259
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7087091
1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 45486648
(E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852039
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 113207628

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole?
The IUPAC name of 3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole (CID 71075790) is 3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole.
What is the SMILES notation for 3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole?
The canonical SMILES for 3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole is CN(C)S(=O)(=O)N=C(c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole?
The InChIKey is OLUSMSZJTLBZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-26(2)33(31,32)25-22(17-8-4-3-5-9-17)27-12-14-28(15-13-27)23(30)21(29)19-16-24-20-11-7-6-10-18(19)20/h3-11,16,24H,12-15H2,1-2H3.
What are the key properties of 3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole?
3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole has a molecular weight of 467.55 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole is sourced from PubChem (CID 71075790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).