4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid

C24H25N3O8S — CID 58017198

IUPAC4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)CCCC(=O)O)cccc2n1Cc1ccccc1
InChIInChI=1S/C24H25N3O8S/c1-15-21(23(31)24(25)32)22-17(27(15)13-16-7-3-2-4-8-16)9-5-10-18(22)35-14-19(28)26-36(33,34)12-6-11-20(29)30/h2-5,7-10H,6,11-14H2,1H3,(H2,25,32)(H,26,28)(H,29,30)
InChIKeyCDSPZUBWRACMMQ-UHFFFAOYSA-N
MW515.54 g/mol
LogP1.36
Rot. Bonds12

About 4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid

4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid (PubChem CID 58017198) has the molecular formula C24H25N3O8S and a molecular weight of 515.54 g/mol. Its IUPAC name is 4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid
PubChem CID58017198
Molecular FormulaC24H25N3O8S
Molecular Weight515.54 g/mol
Exact Mass515.14
IUPAC Name4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)CCCC(=O)O)cccc2n1Cc1ccccc1
InChIInChI=1S/C24H25N3O8S/c1-15-21(23(31)24(25)32)22-17(27(15)13-16-7-3-2-4-8-16)9-5-10-18(22)35-14-19(28)26-36(33,34)12-6-11-20(29)30/h2-5,7-10H,6,11-14H2,1H3,(H2,25,32)(H,26,28)(H,29,30)
InChIKeyCDSPZUBWRACMMQ-UHFFFAOYSA-N
XLogP1.36
TPSA174.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-4-yl]oxyacetic acid;2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylindol-3-yl]-2-oxoacetamide
CID 158711079
2-[4-(2-cyclobutylidene-2-hydroxyethoxy)-2-methyl-1-[(4-phenylphenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 143459558
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 23689971
2-[1-benzyl-4-[2-[(2-methylphenyl)sulfonylamino]-2-oxoethoxy]-2-(2-methylpropyl)indol-3-yl]-2-oxoacetamide
CID 24951033
tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 58895980
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-chloroacetamide
CID 59170411
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide
CID 16657120
dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate
CID 59170305
benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate
CID 10552313
1-morpholin-4-ylethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetate
CID 25099984
methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
CID 10811760
ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate
CID 59170400

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid?
The IUPAC name of 4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid (CID 58017198) is 4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid.
What is the SMILES notation for 4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid?
The canonical SMILES for 4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid is Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)CCCC(=O)O)cccc2n1Cc1ccccc1.
What is the InChIKey of 4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid?
The InChIKey is CDSPZUBWRACMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O8S/c1-15-21(23(31)24(25)32)22-17(27(15)13-16-7-3-2-4-8-16)9-5-10-18(22)35-14-19(28)26-36(33,34)12-6-11-20(29)30/h2-5,7-10H,6,11-14H2,1H3,(H2,25,32)(H,26,28)(H,29,30).
What are the key properties of 4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid?
4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid has a molecular weight of 515.54 g/mol, XLogP of 1.36, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid is sourced from PubChem (CID 58017198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).