4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid

C17H22N2O6S — CID 20864301

IUPAC4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NCC3CCCO3)ccc21
InChIInChI=1S/C17H22N2O6S/c20-16(5-6-17(21)22)19-8-7-12-10-14(3-4-15(12)19)26(23,24)18-11-13-2-1-9-25-13/h3-4,10,13,18H,1-2,5-9,11H2,(H,21,22)
InChIKeyAUDBOYPEMFXXPH-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.90
Rot. Bonds7

About 4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid

4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid (PubChem CID 20864301) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid
PubChem CID20864301
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NCC3CCCO3)ccc21
InChIInChI=1S/C17H22N2O6S/c20-16(5-6-17(21)22)19-8-7-12-10-14(3-4-15(12)19)26(23,24)18-11-13-2-1-9-25-13/h3-4,10,13,18H,1-2,5-9,11H2,(H,21,22)
InChIKeyAUDBOYPEMFXXPH-UHFFFAOYSA-N
XLogP0.90
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyclopropanecarbonyl)-N-(oxolan-2-ylmethyl)-2,3-dihydroindole-5-sulfonamide
CID 15996296
1-(cyclobutanecarbonyl)-N-(oxolan-2-ylmethyl)-2,3-dihydroindole-5-sulfonamide
CID 122174957
4-[5-(cyclooctylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 20864290
1-(4-methylbenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 29148959
3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonylamino]-N-(oxolan-2-ylmethyl)propanamide
CID 50806732
3-[[1-(3-carboxypropanoyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoic acid
CID 20864325
N-(oxolan-2-ylmethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 70718125
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 20864322
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 43081600
4-[5-(2-ethylhexylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 3243399
1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one
CID 55872668

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid (CID 20864301) is 4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid is O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NCC3CCCO3)ccc21.
What is the InChIKey of 4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid?
The InChIKey is AUDBOYPEMFXXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c20-16(5-6-17(21)22)19-8-7-12-10-14(3-4-15(12)19)26(23,24)18-11-13-2-1-9-25-13/h3-4,10,13,18H,1-2,5-9,11H2,(H,21,22).
What are the key properties of 4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid?
4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid has a molecular weight of 382.44 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[5-(oxolan-2-ylmethylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid is sourced from PubChem (CID 20864301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).