3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]methylideneamino]benzoic acid

C19H19N3O5S — CID 135971713

IUPAC3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]methylideneamino]benzoic acid
SMILESCC(C)NS(=O)(=O)c1ccc2[nH]c(O)c(/C=N/c3cccc(C(=O)O)c3)c2c1
InChIInChI=1S/C19H19N3O5S/c1-11(2)22-28(26,27)14-6-7-17-15(9-14)16(18(23)21-17)10-20-13-5-3-4-12(8-13)19(24)25/h3-11,21-23H,1-2H3,(H,24,25)/b20-10+
InChIKeyPPVPWIDRWDXPOY-KEBDBYFISA-N
MW401.44 g/mol
LogP3.01
Rot. Bonds6

About 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]methylideneamino]benzoic acid

3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]methylideneamino]benzoic acid (PubChem CID 135971713) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]methylideneamino]benzoic acid
PubChem CID135971713
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]methylideneamino]benzoic acid
SMILESCC(C)NS(=O)(=O)c1ccc2[nH]c(O)c(/C=N/c3cccc(C(=O)O)c3)c2c1
InChIInChI=1S/C19H19N3O5S/c1-11(2)22-28(26,27)14-6-7-17-15(9-14)16(18(23)21-17)10-20-13-5-3-4-12(8-13)19(24)25/h3-11,21-23H,1-2H3,(H,24,25)/b20-10+
InChIKeyPPVPWIDRWDXPOY-KEBDBYFISA-N
XLogP3.01
TPSA131.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]diazenyl]benzamide
CID 135971714
4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid
CID 135837755
2-[[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]diazenyl]methyl]benzamide
CID 136650924
3-[(3-carboxyphenyl)diazenyl]-2-hydroxy-1H-indole-5-carboxylic acid
CID 135924021
2,3-dioxo-N-propan-2-yl-1,4-dihydroquinoxaline-6-sulfonamide
CID 866306
3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 3476550
N-[4-[(5-fluoro-2-hydroxy-1H-indol-3-yl)methylideneamino]phenyl]acetamide
CID 136996107
3-[(2-methoxyphenyl)methylideneamino]benzoic acid
CID 961438
3-(4-methylpentan-2-ylsulfamoyl)benzoic acid
CID 43372085
5-chloro-3-[(3-methyl-4-propan-2-ylphenyl)iminomethyl]-1H-indol-2-ol
CID 135433555
3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid
CID 154432622
3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid
CID 71292598

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]methylideneamino]benzoic acid?
The IUPAC name of 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]methylideneamino]benzoic acid (CID 135971713) is 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]methylideneamino]benzoic acid?
The canonical SMILES for 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]methylideneamino]benzoic acid is CC(C)NS(=O)(=O)c1ccc2[nH]c(O)c(/C=N/c3cccc(C(=O)O)c3)c2c1.
What is the InChIKey of 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]methylideneamino]benzoic acid?
The InChIKey is PPVPWIDRWDXPOY-KEBDBYFISA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-11(2)22-28(26,27)14-6-7-17-15(9-14)16(18(23)21-17)10-20-13-5-3-4-12(8-13)19(24)25/h3-11,21-23H,1-2H3,(H,24,25)/b20-10+.
What are the key properties of 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]methylideneamino]benzoic acid?
3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]methylideneamino]benzoic acid has a molecular weight of 401.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 135971713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).