3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid

C19H18N2O7S — CID 20864325

IUPAC3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid
SMILESO=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(C(=O)O)c3)ccc21
InChIInChI=1S/C19H18N2O7S/c22-17(6-7-18(23)24)21-9-8-12-11-15(4-5-16(12)21)29(27,28)20-14-3-1-2-13(10-14)19(25)26/h1-5,10-11,20H,6-9H2,(H,23,24)(H,25,26)
InChIKeyVDSSZTHPPKLWTK-UHFFFAOYSA-N
MW418.43 g/mol
LogP1.94
Rot. Bonds7

About 3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid

3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid (PubChem CID 20864325) has the molecular formula C19H18N2O7S and a molecular weight of 418.43 g/mol. Its IUPAC name is 3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid
PubChem CID20864325
Molecular FormulaC19H18N2O7S
Molecular Weight418.43 g/mol
Exact Mass418.08
IUPAC Name3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid
SMILESO=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(C(=O)O)c3)ccc21
InChIInChI=1S/C19H18N2O7S/c22-17(6-7-18(23)24)21-9-8-12-11-15(4-5-16(12)21)29(27,28)20-14-3-1-2-13(10-14)19(25)26/h1-5,10-11,20H,6-9H2,(H,23,24)(H,25,26)
InChIKeyVDSSZTHPPKLWTK-UHFFFAOYSA-N
XLogP1.94
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid with MolForge

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Related Compounds

4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 20864322
N-(3-acetylphenyl)-1-propanoyl-2,3-dihydroindole-5-sulfonamide
CID 100542888
4-[5-(cyclooctylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 20864290
1-benzoyl-N-(3-bromophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17247816
1-benzoyl-N-phenyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17247797
4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid
CID 20864301
N-[3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]phenyl]acetamide
CID 40687880
1-(3-chlorobenzoyl)-N-(3-chlorophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17248218
1-benzoyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17247827
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(4-ethylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 53057564
4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 3243399
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(3-fluoro-4-methylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 53025635

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid (CID 20864325) is 3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid is O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(C(=O)O)c3)ccc21.
What is the InChIKey of 3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid?
The InChIKey is VDSSZTHPPKLWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7S/c22-17(6-7-18(23)24)21-9-8-12-11-15(4-5-16(12)21)29(27,28)20-14-3-1-2-13(10-14)19(25)26/h1-5,10-11,20H,6-9H2,(H,23,24)(H,25,26).
What are the key properties of 3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid?
3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid has a molecular weight of 418.43 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 20864325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).