3-[[2-oxo-5-(propan-2-ylsulfamoyl)-1,3-dihydroindol-3-yl]methylideneamino]benzoic acid

C19H19N3O5S — CID 90698014

IUPAC3-[[2-oxo-5-(propan-2-ylsulfamoyl)-1,3-dihydroindol-3-yl]methylideneamino]benzoic acid
SMILESCC(C)NS(=O)(=O)c1ccc2c(c1)C(/C=N/c1cccc(C(=O)O)c1)C(=O)N2
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/h3-11,16,22H,1-2H3,(H,21,23)(H,24,25)/b20-10+
InChIKeyGFIDMXCNANIWSV-KEBDBYFISA-N
MW401.44 g/mol
LogP2.51
Rot. Bonds6

About 3-[[2-oxo-5-(propan-2-ylsulfamoyl)-1,3-dihydroindol-3-yl]methylideneamino]benzoic acid

3-[[2-oxo-5-(propan-2-ylsulfamoyl)-1,3-dihydroindol-3-yl]methylideneamino]benzoic acid (PubChem CID 90698014) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 3-[[2-oxo-5-(propan-2-ylsulfamoyl)-1,3-dihydroindol-3-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-[[2-oxo-5-(propan-2-ylsulfamoyl)-1,3-dihydroindol-3-yl]methylideneamino]benzoic acid
PubChem CID90698014
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name3-[[2-oxo-5-(propan-2-ylsulfamoyl)-1,3-dihydroindol-3-yl]methylideneamino]benzoic acid
SMILESCC(C)NS(=O)(=O)c1ccc2c(c1)C(/C=N/c1cccc(C(=O)O)c1)C(=O)N2
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/h3-11,16,22H,1-2H3,(H,21,23)(H,24,25)/b20-10+
InChIKeyGFIDMXCNANIWSV-KEBDBYFISA-N
XLogP2.51
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-5-(propan-2-ylsulfamoyl)-1,3-dihydroindol-3-yl]methylideneamino]benzoic acid?
The IUPAC name of 3-[[2-oxo-5-(propan-2-ylsulfamoyl)-1,3-dihydroindol-3-yl]methylideneamino]benzoic acid (CID 90698014) is 3-[[2-oxo-5-(propan-2-ylsulfamoyl)-1,3-dihydroindol-3-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 3-[[2-oxo-5-(propan-2-ylsulfamoyl)-1,3-dihydroindol-3-yl]methylideneamino]benzoic acid?
The canonical SMILES for 3-[[2-oxo-5-(propan-2-ylsulfamoyl)-1,3-dihydroindol-3-yl]methylideneamino]benzoic acid is CC(C)NS(=O)(=O)c1ccc2c(c1)C(/C=N/c1cccc(C(=O)O)c1)C(=O)N2.
What is the InChIKey of 3-[[2-oxo-5-(propan-2-ylsulfamoyl)-1,3-dihydroindol-3-yl]methylideneamino]benzoic acid?
The InChIKey is GFIDMXCNANIWSV-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/h3-11,16,22H,1-2H3,(H,21,23)(H,24,25)/b20-10+.
What are the key properties of 3-[[2-oxo-5-(propan-2-ylsulfamoyl)-1,3-dihydroindol-3-yl]methylideneamino]benzoic acid?
3-[[2-oxo-5-(propan-2-ylsulfamoyl)-1,3-dihydroindol-3-yl]methylideneamino]benzoic acid has a molecular weight of 401.44 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-5-(propan-2-ylsulfamoyl)-1,3-dihydroindol-3-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 90698014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).