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

C22H26N2O5S — CID 3241333

IUPAC4-[5-[butyl(phenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCCCCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O
InChIInChI=1S/C22H26N2O5S/c1-2-3-14-24(18-7-5-4-6-8-18)30(28,29)19-9-10-20-17(16-19)13-15-23(20)21(25)11-12-22(26)27/h4-10,16H,2-3,11-15H2,1H3,(H,26,27)
InChIKeyZNBHFDHNRVIPLX-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.44
Rot. Bonds9

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

4-[5-[butyl(phenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 3241333) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-[5-[butyl(phenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[butyl(phenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID3241333
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name4-[5-[butyl(phenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCCCCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O
InChIInChI=1S/C22H26N2O5S/c1-2-3-14-24(18-7-5-4-6-8-18)30(28,29)19-9-10-20-17(16-19)13-15-23(20)21(25)11-12-22(26)27/h4-10,16H,2-3,11-15H2,1H3,(H,26,27)
InChIKeyZNBHFDHNRVIPLX-UHFFFAOYSA-N
XLogP3.44
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[butyl(phenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[butyl(phenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 3241333) is 4-[5-[butyl(phenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[butyl(phenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[butyl(phenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is CCCCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O.
What is the InChIKey of 4-[5-[butyl(phenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is ZNBHFDHNRVIPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-2-3-14-24(18-7-5-4-6-8-18)30(28,29)19-9-10-20-17(16-19)13-15-23(20)21(25)11-12-22(26)27/h4-10,16H,2-3,11-15H2,1H3,(H,26,27).
What are the key properties of 4-[5-[butyl(phenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-[butyl(phenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 430.53 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[butyl(phenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3241333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).