2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;1-benzyl-2-methyl-5H-pyrrolo[3,2-c]pyridin-4-one;tert-butyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;bis(rhodium);tetrakis(2,2,2-trifluoroacetic acid)

C113H120F12N12O25Rh2 — CID 157330654

IUPAC2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;1-benzyl-2-methyl-5H-pyrrolo[3,2-c]pyridin-4-one;tert-butyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;bis(rhodium);tetrakis(2,2,2-trifluoroacetic acid)
SMILESCCC(Oc1nccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1)C(=O)O.CCC(Oc1nccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1)C(=O)OC(C)(C)C.CCC(Oc1nccc2c1cc(C)n2Cc1ccccc1)C(=O)OC(C)(C)C.Cc1cc2c(=O)[nH]ccc2n1Cc1ccccc1.Cc1cc2c(OCC(=O)OC(C)(C)C)nccc2n1Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[Rh].[Rh]
InChIInChI=1S/C25H29N3O5.C23H28N2O3.C21H21N3O5.C21H24N2O3.C15H14N2O.4C2HF3O2.2Rh/c1-6-18(24(31)33-25(3,4)5)32-23-20-17(12-13-27-23)28(14-16-10-8-7-9-11-16)15(2)19(20)21(29)22(26)30;1-6-20(22(26)28-23(3,4)5)27-21-18-14-16(2)25(19(18)12-13-24-21)15-17-10-8-7-9-11-17;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;1-15-12-17-18(23(15)13-16-8-6-5-7-9-16)10-11-22-20(17)25-14-19(24)26-21(2,3)4;1-11-9-13-14(7-8-16-15(13)18)17(11)10-12-5-3-2-4-6-12;4*3-2(4,5)1(6)7;;/h7-13,18H,6,14H2,1-5H3,(H2,26,30);7-14,20H,6,15H2,1-5H3;4-10,15H,3,11H2,1-2H3,(H2,22,26)(H,27,28);5-12H,13-14H2,1-4H3;2-9H,10H2,1H3,(H,16,18);4*(H,6,7);;
InChIKeyLRPFCGNNPGQHDQ-UHFFFAOYSA-N
MW2480.05 g/mol
LogP20.08
Rot. Bonds29

About 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;1-benzyl-2-methyl-5H-pyrrolo[3,2-c]pyridin-4-one;tert-butyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;bis(rhodium);tetrakis(2,2,2-trifluoroacetic acid)

2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;1-benzyl-2-methyl-5H-pyrrolo[3,2-c]pyridin-4-one;tert-butyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;bis(rhodium);tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 157330654) has the molecular formula C113H120F12N12O25Rh2 and a molecular weight of 2480.05 g/mol. Its IUPAC name is 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;1-benzyl-2-methyl-5H-pyrrolo[3,2-c]pyridin-4-one;tert-butyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;bis(rhodium);tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;1-benzyl-2-methyl-5H-pyrrolo[3,2-c]pyridin-4-one;tert-butyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;bis(rhodium);tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID157330654
Molecular FormulaC113H120F12N12O25Rh2
Molecular Weight2480.05 g/mol
Exact Mass2478.64
IUPAC Name2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;1-benzyl-2-methyl-5H-pyrrolo[3,2-c]pyridin-4-one;tert-butyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;bis(rhodium);tetrakis(2,2,2-trifluoroacetic acid)
SMILESCCC(Oc1nccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1)C(=O)O.CCC(Oc1nccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1)C(=O)OC(C)(C)C.CCC(Oc1nccc2c1cc(C)n2Cc1ccccc1)C(=O)OC(C)(C)C.Cc1cc2c(=O)[nH]ccc2n1Cc1ccccc1.Cc1cc2c(OCC(=O)OC(C)(C)C)nccc2n1Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[Rh].[Rh]
InChIInChI=1S/C25H29N3O5.C23H28N2O3.C21H21N3O5.C21H24N2O3.C15H14N2O.4C2HF3O2.2Rh/c1-6-18(24(31)33-25(3,4)5)32-23-20-17(12-13-27-23)28(14-16-10-8-7-9-11-16)15(2)19(20)21(29)22(26)30;1-6-20(22(26)28-23(3,4)5)27-21-18-14-16(2)25(19(18)12-13-24-21)15-17-10-8-7-9-11-17;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;1-15-12-17-18(23(15)13-16-8-6-5-7-9-16)10-11-22-20(17)25-14-19(24)26-21(2,3)4;1-11-9-13-14(7-8-16-15(13)18)17(11)10-12-5-3-2-4-6-12;4*3-2(4,5)1(6)7;;/h7-13,18H,6,14H2,1-5H3,(H2,26,30);7-14,20H,6,15H2,1-5H3;4-10,15H,3,11H2,1-2H3,(H2,22,26)(H,27,28);5-12H,13-14H2,1-4H3;2-9H,10H2,1H3,(H,16,18);4*(H,6,7);;
InChIKeyLRPFCGNNPGQHDQ-UHFFFAOYSA-N
XLogP20.08
TPSA531.71 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds29
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002480.05
LogP ≤ 520.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;1-benzyl-2-methyl-5H-pyrrolo[3,2-c]pyridin-4-one;tert-butyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;bis(rhodium);tetrakis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;1-benzyl-2-methyl-5H-pyrrolo[3,2-c]pyridin-4-one;tert-butyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;bis(rhodium);tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;1-benzyl-2-methyl-5H-pyrrolo[3,2-c]pyridin-4-one;tert-butyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;bis(rhodium);tetrakis(2,2,2-trifluoroacetic acid) (CID 157330654) is 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;1-benzyl-2-methyl-5H-pyrrolo[3,2-c]pyridin-4-one;tert-butyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;bis(rhodium);tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;1-benzyl-2-methyl-5H-pyrrolo[3,2-c]pyridin-4-one;tert-butyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;bis(rhodium);tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;1-benzyl-2-methyl-5H-pyrrolo[3,2-c]pyridin-4-one;tert-butyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;bis(rhodium);tetrakis(2,2,2-trifluoroacetic acid) is CCC(Oc1nccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1)C(=O)O.CCC(Oc1nccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1)C(=O)OC(C)(C)C.CCC(Oc1nccc2c1cc(C)n2Cc1ccccc1)C(=O)OC(C)(C)C.Cc1cc2c(=O)[nH]ccc2n1Cc1ccccc1.Cc1cc2c(OCC(=O)OC(C)(C)C)nccc2n1Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[Rh].[Rh].
What is the InChIKey of 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;1-benzyl-2-methyl-5H-pyrrolo[3,2-c]pyridin-4-one;tert-butyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;bis(rhodium);tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is LRPFCGNNPGQHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5.C23H28N2O3.C21H21N3O5.C21H24N2O3.C15H14N2O.4C2HF3O2.2Rh/c1-6-18(24(31)33-25(3,4)5)32-23-20-17(12-13-27-23)28(14-16-10-8-7-9-11-16)15(2)19(20)21(29)22(26)30;1-6-20(22(26)28-23(3,4)5)27-21-18-14-16(2)25(19(18)12-13-24-21)15-17-10-8-7-9-11-17;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;1-15-12-17-18(23(15)13-16-8-6-5-7-9-16)10-11-22-20(17)25-14-19(24)26-21(2,3)4;1-11-9-13-14(7-8-16-15(13)18)17(11)10-12-5-3-2-4-6-12;4*3-2(4,5)1(6)7;;/h7-13,18H,6,14H2,1-5H3,(H2,26,30);7-14,20H,6,15H2,1-5H3;4-10,15H,3,11H2,1-2H3,(H2,22,26)(H,27,28);5-12H,13-14H2,1-4H3;2-9H,10H2,1H3,(H,16,18);4*(H,6,7);;.
What are the key properties of 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;1-benzyl-2-methyl-5H-pyrrolo[3,2-c]pyridin-4-one;tert-butyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;bis(rhodium);tetrakis(2,2,2-trifluoroacetic acid)?
2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;1-benzyl-2-methyl-5H-pyrrolo[3,2-c]pyridin-4-one;tert-butyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;bis(rhodium);tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2480.05 g/mol, XLogP of 20.08, 29 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;1-benzyl-2-methyl-5H-pyrrolo[3,2-c]pyridin-4-one;tert-butyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate;tert-butyl 2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoate;bis(rhodium);tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157330654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).