2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid;2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid;2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;2-(2-methyl-1-octyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid

C108H110N16O27 — CID 158562469

About 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid;2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid;2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;2-(2-methyl-1-octyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid

2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid;2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid;2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;2-(2-methyl-1-octyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid (PubChem CID 158562469) has the molecular formula C108H110N16O27 and a molecular weight of 2064.15 g/mol. Its IUPAC name is 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid;2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid;2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;2-(2-methyl-1-octyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid;2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid;2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;2-(2-methyl-1-octyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid
• PubChem CID: 158562469
• Molecular Formula: C108H110N16O27
• Molecular Weight: 2064.15 g/mol
• Exact Mass: 2062.77
• IUPAC Name: 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid;2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid;2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;2-(2-methyl-1-octyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid
• SMILES: CCC(Oc1nccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1)C(=O)O.CCCCCCCCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)nccc21.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NC(CC(=O)O)C(=O)O)nccc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)nccc2n1Cc1ccccc1-c1ccccc1.Cc1c(CC(N)=O)c2c(OCC(=O)O)nccc2n1Cc1ccccc1
• InChI: InChI=1S/C25H21N3O5.C23H22N4O8.C21H21N3O5.C20H27N3O5.C19H19N3O4/c1-15-21(23(31)24(26)32)22-19(11-12-27-25(22)33-14-20(29)30)28(15)13-17-9-5-6-10-18(17)16-7-3-2-4-8-16;1-12-18(20(31)21(24)32)19-15(27(12)10-13-5-3-2-4-6-13)7-8-25-22(19)35-11-16(28)26-14(23(33)34)9-17(29)30;1-3-15(21(27)28)29-20-17-14(9-10-23-20)24(11-13-7-5-4-6-8-13)12(2)16(17)18(25)19(22)26;1-3-4-5-6-7-8-11-23-13(2)16(18(26)19(21)27)17-14(23)9-10-22-20(17)28-12-15(24)25;1-12-14(9-16(20)23)18-15(7-8-21-19(18)26-11-17(24)25)22(12)10-13-5-3-2-4-6-13/h2-12H,13-14H2,1H3,(H2,26,32)(H,29,30);2-8,14H,9-11H2,1H3,(H2,24,32)(H,26,28)(H,29,30)(H,33,34);4-10,15H,3,11H2,1-2H3,(H2,22,26)(H,27,28);9-10H,3-8,11-12H2,1-2H3,(H2,21,27)(H,24,25);2-8H,9-11H2,1H3,(H2,20,23)(H,24,25)
• InChIKey: HRBBRBOCSJXKHW-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 671.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 46
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2064.15
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid;2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid;2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;2-(2-methyl-1-octyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid?

The IUPAC name of 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid;2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid;2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;2-(2-methyl-1-octyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid (CID 158562469) is 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid;2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid;2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;2-(2-methyl-1-octyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid.

What is the SMILES notation for 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid;2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid;2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;2-(2-methyl-1-octyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid?

The canonical SMILES for 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid;2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid;2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;2-(2-methyl-1-octyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid is CCC(Oc1nccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1)C(=O)O.CCCCCCCCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)nccc21.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NC(CC(=O)O)C(=O)O)nccc2n1Cc1ccccc1.Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)nccc2n1Cc1ccccc1-c1ccccc1.Cc1c(CC(N)=O)c2c(OCC(=O)O)nccc2n1Cc1ccccc1.

What is the InChIKey of 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid;2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid;2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;2-(2-methyl-1-octyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid?

The InChIKey is HRBBRBOCSJXKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5.C23H22N4O8.C21H21N3O5.C20H27N3O5.C19H19N3O4/c1-15-21(23(31)24(26)32)22-19(11-12-27-25(22)33-14-20(29)30)28(15)13-17-9-5-6-10-18(17)16-7-3-2-4-8-16;1-12-18(20(31)21(24)32)19-15(27(12)10-13-5-3-2-4-6-13)7-8-25-22(19)35-11-16(28)26-14(23(33)34)9-17(29)30;1-3-15(21(27)28)29-20-17-14(9-10-23-20)24(11-13-7-5-4-6-8-13)12(2)16(17)18(25)19(22)26;1-3-4-5-6-7-8-11-23-13(2)16(18(26)19(21)27)17-14(23)9-10-22-20(17)28-12-15(24)25;1-12-14(9-16(20)23)18-15(7-8-21-19(18)26-11-17(24)25)22(12)10-13-5-3-2-4-6-13/h2-12H,13-14H2,1H3,(H2,26,32)(H,29,30);2-8,14H,9-11H2,1H3,(H2,24,32)(H,26,28)(H,29,30)(H,33,34);4-10,15H,3,11H2,1-2H3,(H2,22,26)(H,27,28);9-10H,3-8,11-12H2,1-2H3,(H2,21,27)(H,24,25);2-8H,9-11H2,1H3,(H2,20,23)(H,24,25).

What are the key properties of 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid;2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid;2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;2-(2-methyl-1-octyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid?

2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid;2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid;2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;2-(2-methyl-1-octyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid has a molecular weight of 2064.15 g/mol, XLogP of 10.70, 46 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid;2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid;2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;2-(2-methyl-1-octyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid is sourced from PubChem (CID 158562469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).