2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid

C23H16N2O4S — CID 122688718

IUPAC2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid
SMILESNS(=O)(=O)c1cccc(C#Cc2cccc(C(=O)O)c2-c2ccc3cc[nH]c3c2)c1
InChIInChI=1S/C23H16N2O4S/c24-30(28,29)19-5-1-3-15(13-19)7-8-17-4-2-6-20(23(26)27)22(17)18-10-9-16-11-12-25-21(16)14-18/h1-6,9-14,25H,(H,26,27)(H2,24,28,29)
InChIKeyCBDKGEHWFRUPDR-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.58
Rot. Bonds3

About 2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid

2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid (PubChem CID 122688718) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid.

Molecular Properties

Compound Name2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid
PubChem CID122688718
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC Name2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid
SMILESNS(=O)(=O)c1cccc(C#Cc2cccc(C(=O)O)c2-c2ccc3cc[nH]c3c2)c1
InChIInChI=1S/C23H16N2O4S/c24-30(28,29)19-5-1-3-15(13-19)7-8-17-4-2-6-20(23(26)27)22(17)18-10-9-16-11-12-25-21(16)14-18/h1-6,9-14,25H,(H,26,27)(H2,24,28,29)
InChIKeyCBDKGEHWFRUPDR-UHFFFAOYSA-N
XLogP3.58
TPSA113.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

US9682968, Example-25a (+)
CID 90466447
Tryptamine sulfonamide, 32
CID 24825395
Anthranilic acid deriv., 20
CID 25263374
Anthranilic acid deriv., 23
CID 25263377
Anthranilic acid deriv., 26
CID 25263380
Anthranilic acid deriv., 29
CID 25263383
(R)-3-(1H-Indol-3-yl)-2-(4-p-tolylethynyl-benzenesulfonylamino)-propionic acid
CID 10623748
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid;hydrochloride
CID 140959818
2-(3-Methyl-indole-1-sulfonyl)-benzoic acid
CID 44393556
ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate
CID 4316078
4-{4-[(R)-1-Carboxy-2-(1H-indol-3-yl)-ethylsulfamoyl]-phenylethynyl}-benzoic acid
CID 10601066
2-cyclopentyl-4-(5-phenyl-1H-indol-3-yl)benzoic acid
CID 53316137

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid?
The IUPAC name of 2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid (CID 122688718) is 2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid.
What is the SMILES notation for 2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid?
The canonical SMILES for 2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid is NS(=O)(=O)c1cccc(C#Cc2cccc(C(=O)O)c2-c2ccc3cc[nH]c3c2)c1.
What is the InChIKey of 2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid?
The InChIKey is CBDKGEHWFRUPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4S/c24-30(28,29)19-5-1-3-15(13-19)7-8-17-4-2-6-20(23(26)27)22(17)18-10-9-16-11-12-25-21(16)14-18/h1-6,9-14,25H,(H,26,27)(H2,24,28,29).
What are the key properties of 2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid?
2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid has a molecular weight of 416.46 g/mol, XLogP of 3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid is sourced from PubChem (CID 122688718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).