2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid

C23H18ClN3O6S — CID 131738048

IUPAC2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid
SMILESO=C(Nc1ccc(/C=N\O)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1
InChIInChI=1S/C23H18ClN3O6S/c24-17-5-7-21-15(11-17)8-9-27(21)34(32,33)18-3-1-2-16(12-18)22(28)26-20-6-4-14(13-25-31)10-19(20)23(29)30/h1-7,10-13,31H,8-9H2,(H,26,28)(H,29,30)/b25-13-
InChIKeyJMWJWZXHOUCVFI-MXAYSNPKSA-N
MW499.93 g/mol
LogP3.85
Rot. Bonds6

About 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid

2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid (PubChem CID 131738048) has the molecular formula C23H18ClN3O6S and a molecular weight of 499.93 g/mol. Its IUPAC name is 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid
PubChem CID131738048
Molecular FormulaC23H18ClN3O6S
Molecular Weight499.93 g/mol
Exact Mass499.06
IUPAC Name2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid
SMILESO=C(Nc1ccc(/C=N\O)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1
InChIInChI=1S/C23H18ClN3O6S/c24-17-5-7-21-15(11-17)8-9-27(21)34(32,33)18-3-1-2-16(12-18)22(28)26-20-6-4-14(13-25-31)10-19(20)23(29)30/h1-7,10-13,31H,8-9H2,(H,26,28)(H,29,30)/b25-13-
InChIKeyJMWJWZXHOUCVFI-MXAYSNPKSA-N
XLogP3.85
TPSA136.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-formylbenzoic acid
CID 87979138
2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid
CID 91236954
N-(3-chlorophenyl)-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 7900124
3-(2,3-dihydroindol-1-ylsulfonyl)-N-phenylbenzamide
CID 2704832
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-chlorobenzamide
CID 18584172
methyl 2-[[3-[(5-chloro-7-methyl-2,3,6,7-tetrahydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(E)-methoxyiminomethyl]benzoate
CID 142865652
1-(4-chlorophenyl)sulfonyl-N-(2-phenylsulfanylphenyl)-2,3-dihydroindole-5-carboxamide
CID 100765733
N-(5-chloro-2-phenoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxamide
CID 100766221
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylphenyl)benzamide
CID 7947076
5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid
CID 10256346
1-(4-chlorophenyl)sulfonyl-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2,3-dihydroindole-5-carboxamide
CID 100765353
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(2-propan-2-ylphenyl)benzamide
CID 7958230

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid?
The IUPAC name of 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid (CID 131738048) is 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid.
What is the SMILES notation for 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid?
The canonical SMILES for 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid is O=C(Nc1ccc(/C=N\O)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1.
What is the InChIKey of 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid?
The InChIKey is JMWJWZXHOUCVFI-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H18ClN3O6S/c24-17-5-7-21-15(11-17)8-9-27(21)34(32,33)18-3-1-2-16(12-18)22(28)26-20-6-4-14(13-25-31)10-19(20)23(29)30/h1-7,10-13,31H,8-9H2,(H,26,28)(H,29,30)/b25-13-.
What are the key properties of 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid?
2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid has a molecular weight of 499.93 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid is sourced from PubChem (CID 131738048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).