4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

C20H30N2O5S — CID 3243399

IUPAC4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCCCCC(CC)CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O
InChIInChI=1S/C20H30N2O5S/c1-3-5-6-15(4-2)14-21-28(26,27)17-7-8-18-16(13-17)11-12-22(18)19(23)9-10-20(24)25/h7-8,13,15,21H,3-6,9-12,14H2,1-2H3,(H,24,25)
InChIKeyBPNFMHNNTXNKIN-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.94
Rot. Bonds11

About 4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 3243399) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID3243399
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCCCCC(CC)CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O
InChIInChI=1S/C20H30N2O5S/c1-3-5-6-15(4-2)14-21-28(26,27)17-7-8-18-16(13-17)11-12-22(18)19(23)9-10-20(24)25/h7-8,13,15,21H,3-6,9-12,14H2,1-2H3,(H,24,25)
InChIKeyBPNFMHNNTXNKIN-UHFFFAOYSA-N
XLogP2.94
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[5-(3-methylbutylsulfamoyl)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid
CID 20858685
4-[5-[butyl(methyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 20864308
4-[5-(cyclooctylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 20864290
5-[5-[(4-methylphenyl)methylsulfamoyl]-2,3-dihydroindol-1-yl]-5-oxopentanoic acid
CID 4120901
4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 20864322
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(2-phenylpropyl)-2,3-dihydroindole-5-sulfonamide
CID 53057581
3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid
CID 20864325
4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid
CID 20864301
N-methyl-1-(4-methylpentanoyl)-2,3-dihydroindole-5-sulfonamide
CID 51098284
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(3-methylbutyl)-2,3-dihydroindole-5-sulfonamide
CID 53025625
1-hexanoyl-2,3-dihydroindole-5-sulfonamide
CID 60723591
N-[3-(dipropylamino)propyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide
CID 20851711

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 3243399) is 4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is CCCCC(CC)CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O.
What is the InChIKey of 4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is BPNFMHNNTXNKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-3-5-6-15(4-2)14-21-28(26,27)17-7-8-18-16(13-17)11-12-22(18)19(23)9-10-20(24)25/h7-8,13,15,21H,3-6,9-12,14H2,1-2H3,(H,24,25).
What are the key properties of 4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 410.54 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3243399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).