[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzoate

C23H19N3O8S — CID 4178843

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzoate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C23H19N3O8S/c27-21-9-8-16(24-35(32,33)18-6-3-5-17(13-18)26(30)31)12-19(21)23(29)34-14-22(28)25-11-10-15-4-1-2-7-20(15)25/h1-9,12-13,24,27H,10-11,14H2
InChIKeyQVKPQVBXPYYCBX-UHFFFAOYSA-N
MW497.49 g/mol
LogP2.85
Rot. Bonds7

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzoate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzoate (PubChem CID 4178843) has the molecular formula C23H19N3O8S and a molecular weight of 497.49 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzoate
PubChem CID4178843
Molecular FormulaC23H19N3O8S
Molecular Weight497.49 g/mol
Exact Mass497.09
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzoate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C23H19N3O8S/c27-21-9-8-16(24-35(32,33)18-6-3-5-17(13-18)26(30)31)12-19(21)23(29)34-14-22(28)25-11-10-15-4-1-2-7-20(15)25/h1-9,12-13,24,27H,10-11,14H2
InChIKeyQVKPQVBXPYYCBX-UHFFFAOYSA-N
XLogP2.85
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide
CID 42959846
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-nitrobenzenesulfonamide
CID 110370809
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2433629
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405655
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25036937
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 9106937
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7989931
1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506013
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 4693287
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate
CID 25044127
1-(2,3-dihydroindol-1-yl)-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone
CID 6902967
N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide
CID 2906277

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzoate (CID 4178843) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzoate is O=C(OCC(=O)N1CCc2ccccc21)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is QVKPQVBXPYYCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O8S/c27-21-9-8-16(24-35(32,33)18-6-3-5-17(13-18)26(30)31)12-19(21)23(29)34-14-22(28)25-11-10-15-4-1-2-7-20(15)25/h1-9,12-13,24,27H,10-11,14H2.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 497.49 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 4178843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).