3-[4-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid

C17H18N2O6S2 — CID 24563287

IUPAC3-[4-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid
SMILESNS(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C17H18N2O6S2/c18-26(22,23)15-6-7-16-13(11-15)9-10-19(16)27(24,25)14-4-1-12(2-5-14)3-8-17(20)21/h1-2,4-7,11H,3,8-10H2,(H,20,21)(H2,18,22,23)
InChIKeyJQGMSJPMZZSEMN-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.10
Rot. Bonds6

About 3-[4-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid

3-[4-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid (PubChem CID 24563287) has the molecular formula C17H18N2O6S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-[4-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid
PubChem CID24563287
Molecular FormulaC17H18N2O6S2
Molecular Weight410.47 g/mol
Exact Mass410.06
IUPAC Name3-[4-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid
SMILESNS(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C17H18N2O6S2/c18-26(22,23)15-6-7-16-13(11-15)9-10-19(16)27(24,25)14-4-1-12(2-5-14)3-8-17(20)21/h1-2,4-7,11H,3,8-10H2,(H,20,21)(H2,18,22,23)
InChIKeyJQGMSJPMZZSEMN-UHFFFAOYSA-N
XLogP1.10
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-phenylethylsulfonyl)-2,3-dihydroindole-5-sulfonamide
CID 60531722
N-methyl-1-(4-propylphenyl)sulfonyl-2,3-dihydroindole-5-sulfonamide
CID 47784402
1-(2-methylpropylsulfonyl)-2,3-dihydroindole-5-sulfonamide
CID 62998922
2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanamine
CID 14916960
1-(1,3-dioxoisoindol-5-yl)sulfonyl-2,3-dihydroindole-5-sulfonamide
CID 56561787
1-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-2,3-dihydroindole-5-sulfonamide
CID 24622202
4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
CID 110737435
1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 34913237
1-[(4-fluorophenyl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 71943822
1-(2-methyl-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-sulfonamide
CID 55895275
1-hexanoyl-2,3-dihydroindole-5-sulfonamide
CID 60723591
1-[3-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydroindole-5-sulfonamide
CID 31781525

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid (CID 24563287) is 3-[4-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid is NS(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid?
The InChIKey is JQGMSJPMZZSEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S2/c18-26(22,23)15-6-7-16-13(11-15)9-10-19(16)27(24,25)14-4-1-12(2-5-14)3-8-17(20)21/h1-2,4-7,11H,3,8-10H2,(H,20,21)(H2,18,22,23).
What are the key properties of 3-[4-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid?
3-[4-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid has a molecular weight of 410.47 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propanoic acid is sourced from PubChem (CID 24563287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).