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

C107H96BrN13O28S — CID 158725678

IUPAC2-(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
SMILESCc1c(C(=O)C(N)=O)c2c(OC(C(=O)O)c3ccccc3)cccc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc([N+](=O)[O-])cc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)ccc(N)c2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1CBr.Cc1ccc(S(=O)(=O)NC(=O)COc2cccc3c2c(C(=O)C(N)=O)c(C)n3Cc2ccccc2)cc1
InChIInChI=1S/C27H25N3O6S.C26H22N2O5.C20H17N3O7.C20H19N3O5.C14H13BrN2O5/c1-17-11-13-20(14-12-17)37(34,35)29-23(31)16-36-22-10-6-9-21-25(22)24(26(32)27(28)33)18(2)30(21)15-19-7-4-3-5-8-19;1-16-21(23(29)25(27)30)22-19(28(16)15-17-9-4-2-5-10-17)13-8-14-20(22)33-24(26(31)32)18-11-6-3-7-12-18;1-11-17(19(26)20(21)27)18-14(22(11)9-12-5-3-2-4-6-12)7-13(23(28)29)8-15(18)30-10-16(24)25;1-11-16(19(26)20(22)27)17-14(28-10-15(24)25)8-7-13(21)18(17)23(11)9-12-5-3-2-4-6-12;1-7-11(13(20)14(16)21)12-8(17(7)6-15)3-2-4-9(12)22-5-10(18)19/h3-14H,15-16H2,1-2H3,(H2,28,33)(H,29,31);2-14,24H,15H2,1H3,(H2,27,30)(H,31,32);2-8H,9-10H2,1H3,(H2,21,27)(H,24,25);2-8H,9-10,21H2,1H3,(H2,22,27)(H,24,25);2-4H,5-6H2,1H3,(H2,16,21)(H,18,19)
InChIKeyIKLVKBUYGNIQDQ-UHFFFAOYSA-N
MW2123.98 g/mol
LogP11.91
Rot. Bonds38

About 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

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 (PubChem CID 158725678) has the molecular formula C107H96BrN13O28S and a molecular weight of 2123.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID158725678
Molecular FormulaC107H96BrN13O28S
Molecular Weight2123.98 g/mol
Exact Mass2121.54
IUPAC Name2-(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
SMILESCc1c(C(=O)C(N)=O)c2c(OC(C(=O)O)c3ccccc3)cccc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc([N+](=O)[O-])cc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)ccc(N)c2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1CBr.Cc1ccc(S(=O)(=O)NC(=O)COc2cccc3c2c(C(=O)C(N)=O)c(C)n3Cc2ccccc2)cc1
InChIInChI=1S/C27H25N3O6S.C26H22N2O5.C20H17N3O7.C20H19N3O5.C14H13BrN2O5/c1-17-11-13-20(14-12-17)37(34,35)29-23(31)16-36-22-10-6-9-21-25(22)24(26(32)27(28)33)18(2)30(21)15-19-7-4-3-5-8-19;1-16-21(23(29)25(27)30)22-19(28(16)15-17-9-4-2-5-10-17)13-8-14-20(22)33-24(26(31)32)18-11-6-3-7-12-18;1-11-17(19(26)20(21)27)18-14(22(11)9-12-5-3-2-4-6-12)7-13(23(28)29)8-15(18)30-10-16(24)25;1-11-16(19(26)20(22)27)17-14(28-10-15(24)25)8-7-13(21)18(17)23(11)9-12-5-3-2-4-6-12;1-7-11(13(20)14(16)21)12-8(17(7)6-15)3-2-4-9(12)22-5-10(18)19/h3-14H,15-16H2,1-2H3,(H2,28,33)(H,29,31);2-14,24H,15H2,1H3,(H2,27,30)(H,31,32);2-8H,9-10H2,1H3,(H2,21,27)(H,24,25);2-8H,9-10,21H2,1H3,(H2,22,27)(H,24,25);2-4H,5-6H2,1H3,(H2,16,21)(H,18,19)
InChIKeyIKLVKBUYGNIQDQ-UHFFFAOYSA-N
XLogP11.91
TPSA653.20 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds38
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002123.98
LogP ≤ 511.91
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[4-[2-(benzenesulfonamido)-2-oxoethoxy]-1-benzyl-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl]-2-oxoacetamide;2-[(1-benzyl-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl)oxy]acetic acid
CID 159443697
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-(benzenesulfonamido)-2-oxoethoxy]-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-3-yl]-2-oxoacetamide
CID 11365008
benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate
CID 10552313
2-[1-benzyl-4-[2-[(2-methylphenyl)sulfonylamino]-2-oxoethoxy]-2-(2-methylpropyl)indol-3-yl]-2-oxoacetamide
CID 24951033
N-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide
CID 24950868
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-chloroacetamide
CID 59170411
benzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
CID 158669081
2-[4-(2-cyclobutylidene-2-hydroxyethoxy)-2-methyl-1-[(4-phenylphenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 143459558
tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 58895980
ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate
CID 59170400
1-morpholin-4-ylethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetate
CID 25099984

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)C(N)=O)c2c(OC(C(=O)O)c3ccccc3)cccc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc([N+](=O)[O-])cc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)ccc(N)c2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1CBr.Cc1ccc(S(=O)(=O)NC(=O)COc2cccc3c2c(C(=O)C(N)=O)c(C)n3Cc2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is IKLVKBUYGNIQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6S.C26H22N2O5.C20H17N3O7.C20H19N3O5.C14H13BrN2O5/c1-17-11-13-20(14-12-17)37(34,35)29-23(31)16-36-22-10-6-9-21-25(22)24(26(32)27(28)33)18(2)30(21)15-19-7-4-3-5-8-19;1-16-21(23(29)25(27)30)22-19(28(16)15-17-9-4-2-5-10-17)13-8-14-20(22)33-24(26(31)32)18-11-6-3-7-12-18;1-11-17(19(26)20(21)27)18-14(22(11)9-12-5-3-2-4-6-12)7-13(23(28)29)8-15(18)30-10-16(24)25;1-11-16(19(26)20(22)27)17-14(28-10-15(24)25)8-7-13(21)18(17)23(11)9-12-5-3-2-4-6-12;1-7-11(13(20)14(16)21)12-8(17(7)6-15)3-2-4-9(12)22-5-10(18)19/h3-14H,15-16H2,1-2H3,(H2,28,33)(H,29,31);2-14,24H,15H2,1H3,(H2,27,30)(H,31,32);2-8H,9-10H2,1H3,(H2,21,27)(H,24,25);2-8H,9-10,21H2,1H3,(H2,22,27)(H,24,25);2-4H,5-6H2,1H3,(H2,16,21)(H,18,19).
What are the key properties of 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?
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 has a molecular weight of 2123.98 g/mol, XLogP of 11.91, 38 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158725678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).