[2-amino-1-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-oxoethyl]-trimethylazanium;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3-methylbutanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide;chloride

C108H104ClF9N16O20 — CID 158564831

IUPAC[2-amino-1-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-oxoethyl]-trimethylazanium;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3-methylbutanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide;chloride
SMILESCc1c(C(=O)C(N)=O)c2c(OC(C(N)=O)C(C)C)cccc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OC(C(N)=O)C(F)(F)F)cccc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OC(C(N)=O)[N+](C)(C)C)cccc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OC(F)(C(N)=O)C(F)(F)F)cccc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OC(F)(F)C(N)=O)cccc2n1Cc1ccccc1.[Cl-]
InChIInChI=1S/C23H26N4O4.C23H25N3O4.C21H17F4N3O4.C21H18F3N3O4.C20H17F2N3O4.ClH/c1-14-18(20(28)21(24)29)19-16(26(14)13-15-9-6-5-7-10-15)11-8-12-17(19)31-23(22(25)30)27(2,3)4;1-13(2)21(23(25)29)30-17-11-7-10-16-19(17)18(20(27)22(24)28)14(3)26(16)12-15-8-5-4-6-9-15;1-11-15(17(29)18(26)30)16-13(28(11)10-12-6-3-2-4-7-12)8-5-9-14(16)32-20(22,19(27)31)21(23,24)25;1-11-15(17(28)19(25)29)16-13(27(11)10-12-6-3-2-4-7-12)8-5-9-14(16)31-18(20(26)30)21(22,23)24;1-11-15(17(26)18(23)27)16-13(25(11)10-12-6-3-2-4-7-12)8-5-9-14(16)29-20(21,22)19(24)28;/h5-12,23H,13H2,1-4H3,(H3-,24,25,29,30);4-11,13,21H,12H2,1-3H3,(H2,24,28)(H2,25,29);2-9H,10H2,1H3,(H2,26,30)(H2,27,31);2-9,18H,10H2,1H3,(H2,25,29)(H2,26,30);2-9H,10H2,1H3,(H2,23,27)(H2,24,28);1H
InChIKeyZGIRGYUQRIPWGM-UHFFFAOYSA-N
MW2152.55 g/mol
LogP8.46
Rot. Bonds37

About [2-amino-1-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-oxoethyl]-trimethylazanium;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3-methylbutanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide;chloride

[2-amino-1-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-oxoethyl]-trimethylazanium;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3-methylbutanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide;chloride (PubChem CID 158564831) has the molecular formula C108H104ClF9N16O20 and a molecular weight of 2152.55 g/mol. Its IUPAC name is [2-amino-1-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-oxoethyl]-trimethylazanium;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3-methylbutanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide;chloride.

Molecular Properties

Compound Name[2-amino-1-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-oxoethyl]-trimethylazanium;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3-methylbutanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide;chloride
PubChem CID158564831
Molecular FormulaC108H104ClF9N16O20
Molecular Weight2152.55 g/mol
Exact Mass2150.72
IUPAC Name[2-amino-1-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-oxoethyl]-trimethylazanium;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3-methylbutanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide;chloride
SMILESCc1c(C(=O)C(N)=O)c2c(OC(C(N)=O)C(C)C)cccc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OC(C(N)=O)C(F)(F)F)cccc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OC(C(N)=O)[N+](C)(C)C)cccc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OC(F)(C(N)=O)C(F)(F)F)cccc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OC(F)(F)C(N)=O)cccc2n1Cc1ccccc1.[Cl-]
InChIInChI=1S/C23H26N4O4.C23H25N3O4.C21H17F4N3O4.C21H18F3N3O4.C20H17F2N3O4.ClH/c1-14-18(20(28)21(24)29)19-16(26(14)13-15-9-6-5-7-10-15)11-8-12-17(19)31-23(22(25)30)27(2,3)4;1-13(2)21(23(25)29)30-17-11-7-10-16-19(17)18(20(27)22(24)28)14(3)26(16)12-15-8-5-4-6-9-15;1-11-15(17(29)18(26)30)16-13(28(11)10-12-6-3-2-4-7-12)8-5-9-14(16)32-20(22,19(27)31)21(23,24)25;1-11-15(17(28)19(25)29)16-13(27(11)10-12-6-3-2-4-7-12)8-5-9-14(16)31-18(20(26)30)21(22,23)24;1-11-15(17(26)18(23)27)16-13(25(11)10-12-6-3-2-4-7-12)8-5-9-14(16)29-20(21,22)19(24)28;/h5-12,23H,13H2,1-4H3,(H3-,24,25,29,30);4-11,13,21H,12H2,1-3H3,(H2,24,28)(H2,25,29);2-9H,10H2,1H3,(H2,26,30)(H2,27,31);2-9,18H,10H2,1H3,(H2,25,29)(H2,26,30);2-9H,10H2,1H3,(H2,23,27)(H2,24,28);1H
InChIKeyZGIRGYUQRIPWGM-UHFFFAOYSA-N
XLogP8.46
TPSA587.05 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds37
Heavy Atoms154
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002152.55
LogP ≤ 58.46
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-amino-1-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-oxoethyl]-trimethylazanium;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3-methylbutanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-amino-1-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-oxoethyl]-trimethylazanium;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3-methylbutanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide;chloride?
The IUPAC name of [2-amino-1-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-oxoethyl]-trimethylazanium;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3-methylbutanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide;chloride (CID 158564831) is [2-amino-1-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-oxoethyl]-trimethylazanium;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3-methylbutanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide;chloride.
What is the SMILES notation for [2-amino-1-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-oxoethyl]-trimethylazanium;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3-methylbutanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide;chloride?
The canonical SMILES for [2-amino-1-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-oxoethyl]-trimethylazanium;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3-methylbutanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide;chloride is Cc1c(C(=O)C(N)=O)c2c(OC(C(N)=O)C(C)C)cccc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OC(C(N)=O)C(F)(F)F)cccc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OC(C(N)=O)[N+](C)(C)C)cccc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OC(F)(C(N)=O)C(F)(F)F)cccc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OC(F)(F)C(N)=O)cccc2n1Cc1ccccc1.[Cl-].
What is the InChIKey of [2-amino-1-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-oxoethyl]-trimethylazanium;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3-methylbutanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide;chloride?
The InChIKey is ZGIRGYUQRIPWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4.C23H25N3O4.C21H17F4N3O4.C21H18F3N3O4.C20H17F2N3O4.ClH/c1-14-18(20(28)21(24)29)19-16(26(14)13-15-9-6-5-7-10-15)11-8-12-17(19)31-23(22(25)30)27(2,3)4;1-13(2)21(23(25)29)30-17-11-7-10-16-19(17)18(20(27)22(24)28)14(3)26(16)12-15-8-5-4-6-9-15;1-11-15(17(29)18(26)30)16-13(28(11)10-12-6-3-2-4-7-12)8-5-9-14(16)32-20(22,19(27)31)21(23,24)25;1-11-15(17(28)19(25)29)16-13(27(11)10-12-6-3-2-4-7-12)8-5-9-14(16)31-18(20(26)30)21(22,23)24;1-11-15(17(26)18(23)27)16-13(25(11)10-12-6-3-2-4-7-12)8-5-9-14(16)29-20(21,22)19(24)28;/h5-12,23H,13H2,1-4H3,(H3-,24,25,29,30);4-11,13,21H,12H2,1-3H3,(H2,24,28)(H2,25,29);2-9H,10H2,1H3,(H2,26,30)(H2,27,31);2-9,18H,10H2,1H3,(H2,25,29)(H2,26,30);2-9H,10H2,1H3,(H2,23,27)(H2,24,28);1H.
What are the key properties of [2-amino-1-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-oxoethyl]-trimethylazanium;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3-methylbutanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide;chloride?
[2-amino-1-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-oxoethyl]-trimethylazanium;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3-methylbutanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide;chloride has a molecular weight of 2152.55 g/mol, XLogP of 8.46, 37 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-oxoethyl]-trimethylazanium;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3-methylbutanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide;chloride is sourced from PubChem (CID 158564831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).