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

C41H41N5O10S — CID 158711079

IUPAC2-[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
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(C)(=O)=O)cccc2n1Cc1ccccc1.Cc1c(CC(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIInChI=1S/C21H21N3O6S.C20H20N2O4/c1-13-18(20(26)21(22)27)19-15(24(13)11-14-7-4-3-5-8-14)9-6-10-16(19)30-12-17(25)23-31(2,28)29;1-13-15(10-18(21)23)20-16(8-5-9-17(20)26-12-19(24)25)22(13)11-14-6-3-2-4-7-14/h3-10H,11-12H2,1-2H3,(H2,22,27)(H,23,25);2-9H,10-12H2,1H3,(H2,21,23)(H,24,25)
InChIKeyIISLTSNHQDRFNH-UHFFFAOYSA-N
MW795.87 g/mol
LogP3.61
Rot. Bonds15

About 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

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 (PubChem CID 158711079) has the molecular formula C41H41N5O10S and a molecular weight of 795.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158711079
Molecular FormulaC41H41N5O10S
Molecular Weight795.87 g/mol
Exact Mass795.26
IUPAC Name2-[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
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(C)(=O)=O)cccc2n1Cc1ccccc1.Cc1c(CC(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIInChI=1S/C21H21N3O6S.C20H20N2O4/c1-13-18(20(26)21(22)27)19-15(24(13)11-14-7-4-3-5-8-14)9-6-10-16(19)30-12-17(25)23-31(2,28)29;1-13-15(10-18(21)23)20-16(8-5-9-17(20)26-12-19(24)25)22(13)11-14-6-3-2-4-7-14/h3-10H,11-12H2,1-2H3,(H2,22,27)(H,23,25);2-9H,10-12H2,1H3,(H2,21,23)(H,24,25)
InChIKeyIISLTSNHQDRFNH-UHFFFAOYSA-N
XLogP3.61
TPSA232.11 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.87
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid
CID 58017198
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
dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate
CID 59170305
methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
CID 10811760
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
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
2-(7-amino-1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetic acid;2-[1-benzyl-2-methyl-4-[2-[(4-methylphenyl)sulfonylamino]-2-oxoethoxy]indol-3-yl]-2-oxoacetamide;2-(1-benzyl-2-methyl-6-nitro-3-oxamoylindol-4-yl)oxyacetic acid;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-phenylacetic acid;2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
CID 158725678

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(C)(=O)=O)cccc2n1Cc1ccccc1.Cc1c(CC(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is IISLTSNHQDRFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S.C20H20N2O4/c1-13-18(20(26)21(22)27)19-15(24(13)11-14-7-4-3-5-8-14)9-6-10-16(19)30-12-17(25)23-31(2,28)29;1-13-15(10-18(21)23)20-16(8-5-9-17(20)26-12-19(24)25)22(13)11-14-6-3-2-4-7-14/h3-10H,11-12H2,1-2H3,(H2,22,27)(H,23,25);2-9H,10-12H2,1H3,(H2,21,23)(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 795.87 g/mol, XLogP of 3.61, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158711079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).