3-[(E)-C-ethyl-N-(4-sulfamoylanilino)carbonimidoyl]-5-fluoro-1H-indole-2-carboxamide

C18H18FN5O3S — CID 142965881

IUPAC3-[(E)-C-ethyl-N-(4-sulfamoylanilino)carbonimidoyl]-5-fluoro-1H-indole-2-carboxamide
SMILESCC/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1c(C(N)=O)[nH]c2ccc(F)cc12
InChIInChI=1S/C18H18FN5O3S/c1-2-14(24-23-11-4-6-12(7-5-11)28(21,26)27)16-13-9-10(19)3-8-15(13)22-17(16)18(20)25/h3-9,22-23H,2H2,1H3,(H2,20,25)(H2,21,26,27)/b24-14+
InChIKeyWDSUVUPKUIYONK-ZVHZXABRSA-N
MW403.44 g/mol
LogP2.28
Rot. Bonds6

About 3-[(E)-C-ethyl-N-(4-sulfamoylanilino)carbonimidoyl]-5-fluoro-1H-indole-2-carboxamide

3-[(E)-C-ethyl-N-(4-sulfamoylanilino)carbonimidoyl]-5-fluoro-1H-indole-2-carboxamide (PubChem CID 142965881) has the molecular formula C18H18FN5O3S and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-[(E)-C-ethyl-N-(4-sulfamoylanilino)carbonimidoyl]-5-fluoro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[(E)-C-ethyl-N-(4-sulfamoylanilino)carbonimidoyl]-5-fluoro-1H-indole-2-carboxamide
PubChem CID142965881
Molecular FormulaC18H18FN5O3S
Molecular Weight403.44 g/mol
Exact Mass403.11
IUPAC Name3-[(E)-C-ethyl-N-(4-sulfamoylanilino)carbonimidoyl]-5-fluoro-1H-indole-2-carboxamide
SMILESCC/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1c(C(N)=O)[nH]c2ccc(F)cc12
InChIInChI=1S/C18H18FN5O3S/c1-2-14(24-23-11-4-6-12(7-5-11)28(21,26)27)16-13-9-10(19)3-8-15(13)22-17(16)18(20)25/h3-9,22-23H,2H2,1H3,(H2,20,25)(H2,21,26,27)/b24-14+
InChIKeyWDSUVUPKUIYONK-ZVHZXABRSA-N
XLogP2.28
TPSA143.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2E)-2-[1-(3,4-dichlorophenyl)propylidene]hydrazinyl]benzenesulfonamide
CID 55355098
2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470
N-(4-fluorophenyl)-N'-(4-sulfamoylphenyl)oxamide
CID 108508654
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate
CID 18780544
5-fluoro-3-(3-hydroxypropyl)-1H-indole-2-carboxamide
CID 91076811
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-(4-sulfamoylphenyl)acetamide
CID 45372361
4-fluorobenzenesulfonamide;hydroiodide
CID 175106101
1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one
CID 162435460
1-[(3-fluorophenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 108898468
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
5-fluoro-3-methyl-1H-indole-2-carboxylic acid
CID 1132967
methyl 3,5-difluoro-1H-indole-2-carboxylate
CID 139034030

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-C-ethyl-N-(4-sulfamoylanilino)carbonimidoyl]-5-fluoro-1H-indole-2-carboxamide?
The IUPAC name of 3-[(E)-C-ethyl-N-(4-sulfamoylanilino)carbonimidoyl]-5-fluoro-1H-indole-2-carboxamide (CID 142965881) is 3-[(E)-C-ethyl-N-(4-sulfamoylanilino)carbonimidoyl]-5-fluoro-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[(E)-C-ethyl-N-(4-sulfamoylanilino)carbonimidoyl]-5-fluoro-1H-indole-2-carboxamide?
The canonical SMILES for 3-[(E)-C-ethyl-N-(4-sulfamoylanilino)carbonimidoyl]-5-fluoro-1H-indole-2-carboxamide is CC/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1c(C(N)=O)[nH]c2ccc(F)cc12.
What is the InChIKey of 3-[(E)-C-ethyl-N-(4-sulfamoylanilino)carbonimidoyl]-5-fluoro-1H-indole-2-carboxamide?
The InChIKey is WDSUVUPKUIYONK-ZVHZXABRSA-N. The full InChI is InChI=1S/C18H18FN5O3S/c1-2-14(24-23-11-4-6-12(7-5-11)28(21,26)27)16-13-9-10(19)3-8-15(13)22-17(16)18(20)25/h3-9,22-23H,2H2,1H3,(H2,20,25)(H2,21,26,27)/b24-14+.
What are the key properties of 3-[(E)-C-ethyl-N-(4-sulfamoylanilino)carbonimidoyl]-5-fluoro-1H-indole-2-carboxamide?
3-[(E)-C-ethyl-N-(4-sulfamoylanilino)carbonimidoyl]-5-fluoro-1H-indole-2-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 2.28, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-C-ethyl-N-(4-sulfamoylanilino)carbonimidoyl]-5-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 142965881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).