2-[1-[(2Z,4Z)-2-ethenyl-3-phenylhexa-2,4-dienyl]-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid

C27H27N3O5 — CID 89358366

IUPAC2-[1-[(2Z,4Z)-2-ethenyl-3-phenylhexa-2,4-dienyl]-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid
SMILESC=C/C(Cn1c(CC)c(C(=O)C(N)=O)c2c(OCC(=O)O)nccc21)=C(\C=C/C)c1ccccc1
InChIInChI=1S/C27H27N3O5/c1-4-10-19(18-11-8-7-9-12-18)17(5-2)15-30-20(6-3)23(25(33)26(28)34)24-21(30)13-14-29-27(24)35-16-22(31)32/h4-5,7-14H,2,6,15-16H2,1,3H3,(H2,28,34)(H,31,32)/b10-4-,19-17-
InChIKeyHEWFJMBZDDAINB-GGKHDDQXSA-N
MW473.53 g/mol
LogP3.95
Rot. Bonds11

About 2-[1-[(2Z,4Z)-2-ethenyl-3-phenylhexa-2,4-dienyl]-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid

2-[1-[(2Z,4Z)-2-ethenyl-3-phenylhexa-2,4-dienyl]-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid (PubChem CID 89358366) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[1-[(2Z,4Z)-2-ethenyl-3-phenylhexa-2,4-dienyl]-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(2Z,4Z)-2-ethenyl-3-phenylhexa-2,4-dienyl]-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid
PubChem CID89358366
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name2-[1-[(2Z,4Z)-2-ethenyl-3-phenylhexa-2,4-dienyl]-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid
SMILESC=C/C(Cn1c(CC)c(C(=O)C(N)=O)c2c(OCC(=O)O)nccc21)=C(\C=C/C)c1ccccc1
InChIInChI=1S/C27H27N3O5/c1-4-10-19(18-11-8-7-9-12-18)17(5-2)15-30-20(6-3)23(25(33)26(28)34)24-21(30)13-14-29-27(24)35-16-22(31)32/h4-5,7-14H,2,6,15-16H2,1,3H3,(H2,28,34)(H,31,32)/b10-4-,19-17-
InChIKeyHEWFJMBZDDAINB-GGKHDDQXSA-N
XLogP3.95
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-[(2Z,4Z)-2-ethenyl-3-phenylhexa-2,4-dienyl]-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid
CID 16656999
2-[1-benzyl-2-ethyl-4-(2-nitroso-2-oxoethoxy)pyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide
CID 89359022
2-[4-(2-amino-2-oxoethoxy)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide
CID 143459495
ethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate
CID 59170392
2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate
CID 174596485
2-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 22449253
methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
CID 10275279
formamide;methyl 2-[3-acetyl-2-ethyl-1-[(E)-2-methylbut-2-enyl]indol-4-yl]oxyacetate;prop-1-ene
CID 142170560
2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 22449258
3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid
CID 10788995
methyl 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxy-2-methylpropanoate
CID 10835989
trideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
CID 56925188

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2Z,4Z)-2-ethenyl-3-phenylhexa-2,4-dienyl]-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(2Z,4Z)-2-ethenyl-3-phenylhexa-2,4-dienyl]-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid (CID 89358366) is 2-[1-[(2Z,4Z)-2-ethenyl-3-phenylhexa-2,4-dienyl]-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(2Z,4Z)-2-ethenyl-3-phenylhexa-2,4-dienyl]-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(2Z,4Z)-2-ethenyl-3-phenylhexa-2,4-dienyl]-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid is C=C/C(Cn1c(CC)c(C(=O)C(N)=O)c2c(OCC(=O)O)nccc21)=C(\C=C/C)c1ccccc1.
What is the InChIKey of 2-[1-[(2Z,4Z)-2-ethenyl-3-phenylhexa-2,4-dienyl]-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid?
The InChIKey is HEWFJMBZDDAINB-GGKHDDQXSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-4-10-19(18-11-8-7-9-12-18)17(5-2)15-30-20(6-3)23(25(33)26(28)34)24-21(30)13-14-29-27(24)35-16-22(31)32/h4-5,7-14H,2,6,15-16H2,1,3H3,(H2,28,34)(H,31,32)/b10-4-,19-17-.
What are the key properties of 2-[1-[(2Z,4Z)-2-ethenyl-3-phenylhexa-2,4-dienyl]-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid?
2-[1-[(2Z,4Z)-2-ethenyl-3-phenylhexa-2,4-dienyl]-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid has a molecular weight of 473.53 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2Z,4Z)-2-ethenyl-3-phenylhexa-2,4-dienyl]-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid is sourced from PubChem (CID 89358366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).