4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid

C16H11NO7S — CID 129218422

IUPAC4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)O)ccc32)cc1
InChIInChI=1S/C16H11NO7S/c18-14-12-7-11(25(22,23)24)5-6-13(12)17(15(14)19)8-9-1-3-10(4-2-9)16(20)21/h1-7H,8H2,(H,20,21)(H,22,23,24)
InChIKeyPZAPEWHNRWWCTL-UHFFFAOYSA-N
MW361.33 g/mol
LogP1.36
Rot. Bonds4

About 4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid

4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid (PubChem CID 129218422) has the molecular formula C16H11NO7S and a molecular weight of 361.33 g/mol. Its IUPAC name is 4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid
PubChem CID129218422
Molecular FormulaC16H11NO7S
Molecular Weight361.33 g/mol
Exact Mass361.03
IUPAC Name4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)O)ccc32)cc1
InChIInChI=1S/C16H11NO7S/c18-14-12-7-11(25(22,23)24)5-6-13(12)17(15(14)19)8-9-1-3-10(4-2-9)16(20)21/h1-7H,8H2,(H,20,21)(H,22,23,24)
InChIKeyPZAPEWHNRWWCTL-UHFFFAOYSA-N
XLogP1.36
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid
CID 129219106
1-benzyl-2,3-dioxoindole-5-carboxylic acid
CID 11708944
1-[(4-hydroxyphenyl)methyl]-2,3-dioxoindole-5-carboxamide
CID 129218234
5-chloro-1-[[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 139227622
2,3-dioxo-1-(pyridin-4-ylmethyl)indole-5-sulfonamide
CID 166625805
1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide
CID 129218557
2,3-dioxo-1-[(4-propan-2-ylphenyl)methyl]indole-5-sulfonamide
CID 129218462
methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate
CID 155669339
5-amino-1-benzylindole-2,3-dione
CID 53306407
9,10-dioxo-6-sulfoanthracene-2-carboxylic acid
CID 20530067
1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonylindole-2,3-dione
CID 42624536
2-[(2,3-dioxo-5-sulfamoylindol-1-yl)methyl]benzoic acid;1H-indole-5-sulfonic acid
CID 129218991

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid (CID 129218422) is 4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)O)ccc32)cc1.
What is the InChIKey of 4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid?
The InChIKey is PZAPEWHNRWWCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO7S/c18-14-12-7-11(25(22,23)24)5-6-13(12)17(15(14)19)8-9-1-3-10(4-2-9)16(20)21/h1-7H,8H2,(H,20,21)(H,22,23,24).
What are the key properties of 4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid?
4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid has a molecular weight of 361.33 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 129218422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).