3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide

C26H23N5O3S2 — CID 22980849

IUPAC3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2nc(C)sc2C(=O)N2CCc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1
InChIInChI=1S/C26H23N5O3S2/c1-15-30-23(18-5-4-6-19(14-18)25(27)28)24(35-15)26(32)31-12-11-17-13-16(9-10-21(17)31)20-7-2-3-8-22(20)36(29,33)34/h2-10,13-14H,11-12H2,1H3,(H3,27,28)(H2,29,33,34)
InChIKeyYNRUYAXMGBDSLA-UHFFFAOYSA-N
MW517.64 g/mol
LogP3.92
Rot. Bonds5

About 3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide

3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide (PubChem CID 22980849) has the molecular formula C26H23N5O3S2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide
PubChem CID22980849
Molecular FormulaC26H23N5O3S2
Molecular Weight517.64 g/mol
Exact Mass517.12
IUPAC Name3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2nc(C)sc2C(=O)N2CCc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1
InChIInChI=1S/C26H23N5O3S2/c1-15-30-23(18-5-4-6-19(14-18)25(27)28)24(35-15)26(32)31-12-11-17-13-16(9-10-21(17)31)20-7-2-3-8-22(20)36(29,33)34/h2-10,13-14H,11-12H2,1H3,(H3,27,28)(H2,29,33,34)
InChIKeyYNRUYAXMGBDSLA-UHFFFAOYSA-N
XLogP3.92
TPSA143.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(3-ethylphenyl)-5-methylpyrazole-3-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
CID 22980827
3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide
CID 158404603
3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide
CID 142166754
2-[1-[[2-(3-ethanimidoylphenyl)-5-methylpyrazol-3-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
CID 22980825
2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10769921
2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
CID 22980828
3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 21218735
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
[5-(2-anilino-5-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-(3-fluorophenyl)methanone
CID 3231825
[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(3-methylphenyl)methanone
CID 1450308
N,N-dimethyl-3-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindole-1-carbonyl]benzenesulfonamide
CID 27899421

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide?
The IUPAC name of 3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide (CID 22980849) is 3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide?
The canonical SMILES for 3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(-c2nc(C)sc2C(=O)N2CCc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1.
What is the InChIKey of 3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide?
The InChIKey is YNRUYAXMGBDSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S2/c1-15-30-23(18-5-4-6-19(14-18)25(27)28)24(35-15)26(32)31-12-11-17-13-16(9-10-21(17)31)20-7-2-3-8-22(20)36(29,33)34/h2-10,13-14H,11-12H2,1H3,(H3,27,28)(H2,29,33,34).
What are the key properties of 3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide?
3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide has a molecular weight of 517.64 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide is sourced from PubChem (CID 22980849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).