2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid

C19H17N3O5 — CID 16656937

IUPAC2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)nccc2n1Cc1ccccc1
InChIInChI=1S/C19H17N3O5/c1-11-15(17(25)18(20)26)16-13(7-8-21-19(16)27-10-14(23)24)22(11)9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H2,20,26)(H,23,24)
InChIKeyMJBSACWFSAPYJV-UHFFFAOYSA-N
MW367.36 g/mol
LogP1.52
Rot. Bonds7

About 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid

2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid (PubChem CID 16656937) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid
PubChem CID16656937
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)nccc2n1Cc1ccccc1
InChIInChI=1S/C19H17N3O5/c1-11-15(17(25)18(20)26)16-13(7-8-21-19(16)27-10-14(23)24)22(11)9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H2,20,26)(H,23,24)
InChIKeyMJBSACWFSAPYJV-UHFFFAOYSA-N
XLogP1.52
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 155815
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CID 9886917
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2-[2-Ethyl-1-oxamoyl-3-[[2-(phenylmethyl)phenyl]methyl]indolizin-8-yl]oxyacetic acid
CID 10389981
2-[[3-(2-amino-1,2-dioxoethyl)-2-methyl-1-(phenylmethyl)-1H-indol-4-yl]oxy]propanoic acid
CID 9800006
(1-Aminooxalyl-2-ethyl-3-naphthalen-1-ylmethyl-indolizin-8-yloxy)-acetic acid
CID 9802744
[[1-(1,2-Dioxo-2-aminoethyl)-2-ethyl-3-[3-(trifluoromethyl)benzyl]indolizin-8-yl]oxy]acetic acid
CID 9803692
[[3-(2-amino-1,2-dioxoethyl)-1-[(4-fluorophenyl)methyl]-2-methyl-1H-indol-4-yl]oxy]acetic acid
CID 9821429
[[3-(2-amino-1,2-dioxoethyl)-1-([1,1'-biphenyl]-4-ylmethyl)-2-methyl-1H-indol-4-yl]oxy]acetic acid
CID 9846179
(1-Aminooxalyl-3-biphenyl-2-ylmethyl-2-cyclopropyl-indolizin-8-yloxy)-acetic acid
CID 9847448
((3-(2-amino-1,2-dioxoethyl)-2-methyl-1-(phenylmethyl)-1H-indol-4-yl)oxy)acetic acid
CID 9863966

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid?
The IUPAC name of 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid (CID 16656937) is 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid.
What is the SMILES notation for 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid?
The canonical SMILES for 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid is Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)nccc2n1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid?
The InChIKey is MJBSACWFSAPYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-11-15(17(25)18(20)26)16-13(7-8-21-19(16)27-10-14(23)24)22(11)9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H2,20,26)(H,23,24).
What are the key properties of 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid?
2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid has a molecular weight of 367.36 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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)oxyacetic acid is sourced from PubChem (CID 16656937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).