2-[(2,3-dioxo-5-sulfamoylindol-1-yl)methyl]benzoic acid;1H-indole-5-sulfonic acid

C24H19N3O9S2 — CID 129218991

IUPAC2-[(2,3-dioxo-5-sulfamoylindol-1-yl)methyl]benzoic acid;1H-indole-5-sulfonic acid
SMILESNS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1C(=O)O.O=S(=O)(O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C16H12N2O6S.C8H7NO3S/c17-25(23,24)10-5-6-13-12(7-10)14(19)15(20)18(13)8-9-3-1-2-4-11(9)16(21)22;10-13(11,12)7-1-2-8-6(5-7)3-4-9-8/h1-7H,8H2,(H,21,22)(H2,17,23,24);1-5,9H,(H,10,11,12)
InChIKeyDYYBUXLKUCWZJP-UHFFFAOYSA-N
MW557.56 g/mol
LogP2.18
Rot. Bonds5

About 2-[(2,3-dioxo-5-sulfamoylindol-1-yl)methyl]benzoic acid;1H-indole-5-sulfonic acid

2-[(2,3-dioxo-5-sulfamoylindol-1-yl)methyl]benzoic acid;1H-indole-5-sulfonic acid (PubChem CID 129218991) has the molecular formula C24H19N3O9S2 and a molecular weight of 557.56 g/mol. Its IUPAC name is 2-[(2,3-dioxo-5-sulfamoylindol-1-yl)methyl]benzoic acid;1H-indole-5-sulfonic acid.

Molecular Properties

Compound Name2-[(2,3-dioxo-5-sulfamoylindol-1-yl)methyl]benzoic acid;1H-indole-5-sulfonic acid
PubChem CID129218991
Molecular FormulaC24H19N3O9S2
Molecular Weight557.56 g/mol
Exact Mass557.06
IUPAC Name2-[(2,3-dioxo-5-sulfamoylindol-1-yl)methyl]benzoic acid;1H-indole-5-sulfonic acid
SMILESNS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1C(=O)O.O=S(=O)(O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C16H12N2O6S.C8H7NO3S/c17-25(23,24)10-5-6-13-12(7-10)14(19)15(20)18(13)8-9-3-1-2-4-11(9)16(21)22;10-13(11,12)7-1-2-8-6(5-7)3-4-9-8/h1-7H,8H2,(H,21,22)(H2,17,23,24);1-5,9H,(H,10,11,12)
InChIKeyDYYBUXLKUCWZJP-UHFFFAOYSA-N
XLogP2.18
TPSA205.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.56
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dioxo-5-sulfamoylindol-1-yl)methyl]benzoic acid;1H-indole-5-sulfonic acid?
The IUPAC name of 2-[(2,3-dioxo-5-sulfamoylindol-1-yl)methyl]benzoic acid;1H-indole-5-sulfonic acid (CID 129218991) is 2-[(2,3-dioxo-5-sulfamoylindol-1-yl)methyl]benzoic acid;1H-indole-5-sulfonic acid.
What is the SMILES notation for 2-[(2,3-dioxo-5-sulfamoylindol-1-yl)methyl]benzoic acid;1H-indole-5-sulfonic acid?
The canonical SMILES for 2-[(2,3-dioxo-5-sulfamoylindol-1-yl)methyl]benzoic acid;1H-indole-5-sulfonic acid is NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1C(=O)O.O=S(=O)(O)c1ccc2[nH]ccc2c1.
What is the InChIKey of 2-[(2,3-dioxo-5-sulfamoylindol-1-yl)methyl]benzoic acid;1H-indole-5-sulfonic acid?
The InChIKey is DYYBUXLKUCWZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6S.C8H7NO3S/c17-25(23,24)10-5-6-13-12(7-10)14(19)15(20)18(13)8-9-3-1-2-4-11(9)16(21)22;10-13(11,12)7-1-2-8-6(5-7)3-4-9-8/h1-7H,8H2,(H,21,22)(H2,17,23,24);1-5,9H,(H,10,11,12).
What are the key properties of 2-[(2,3-dioxo-5-sulfamoylindol-1-yl)methyl]benzoic acid;1H-indole-5-sulfonic acid?
2-[(2,3-dioxo-5-sulfamoylindol-1-yl)methyl]benzoic acid;1H-indole-5-sulfonic acid has a molecular weight of 557.56 g/mol, XLogP of 2.18, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dioxo-5-sulfamoylindol-1-yl)methyl]benzoic acid;1H-indole-5-sulfonic acid is sourced from PubChem (CID 129218991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).