3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid

C26H26N2O4 — CID 90729114

IUPAC3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid
SMILESCCOc1cccc(-c2ccc3c(c2)NC(=O)C3=Cc2c(C)cc(C)n2CCC(=O)O)c1
InChIInChI=1S/C26H26N2O4/c1-4-32-20-7-5-6-18(13-20)19-8-9-21-22(26(31)27-23(21)14-19)15-24-16(2)12-17(3)28(24)11-10-25(29)30/h5-9,12-15H,4,10-11H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyFWRIYQFJWYGPNU-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.14
Rot. Bonds7

About 3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid

3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid (PubChem CID 90729114) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid
PubChem CID90729114
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid
SMILESCCOc1cccc(-c2ccc3c(c2)NC(=O)C3=Cc2c(C)cc(C)n2CCC(=O)O)c1
InChIInChI=1S/C26H26N2O4/c1-4-32-20-7-5-6-18(13-20)19-8-9-21-22(26(31)27-23(21)14-19)15-24-16(2)12-17(3)28(24)11-10-25(29)30/h5-9,12-15H,4,10-11H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyFWRIYQFJWYGPNU-UHFFFAOYSA-N
XLogP5.14
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 22978705
3-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 22500280
3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
CID 54475551
(3E)-3-[(2-ethoxyphenyl)methylidene]-6-phenyl-1H-indol-2-one
CID 11602565
3-[2,4-dimethyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 5329150
(3E)-3-[(2,3-dimethoxyphenyl)methylidene]-6-ethoxy-1H-indol-2-one
CID 11674249
(3E)-3-[(2-ethoxyphenyl)methylidene]-6-(3-nitrophenyl)-1H-indol-2-one
CID 58662750
(3E)-3-[(2-chlorophenyl)methylidene]-6-ethoxy-1H-indol-2-one
CID 11514939
(3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979053
(3E)-6-(3-methoxyphenyl)-3-[(2-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one
CID 58662684
N-[2-(diethylamino)ethyl]-4-(3-ethoxyphenyl)-2-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 69205009
(3E)-6-ethoxy-3-[(2-propylphenyl)methylidene]-1H-indol-2-one
CID 58662775

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid (CID 90729114) is 3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid is CCOc1cccc(-c2ccc3c(c2)NC(=O)C3=Cc2c(C)cc(C)n2CCC(=O)O)c1.
What is the InChIKey of 3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid?
The InChIKey is FWRIYQFJWYGPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-4-32-20-7-5-6-18(13-20)19-8-9-21-22(26(31)27-23(21)14-19)15-24-16(2)12-17(3)28(24)11-10-25(29)30/h5-9,12-15H,4,10-11H2,1-3H3,(H,27,31)(H,29,30).
What are the key properties of 3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid?
3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid has a molecular weight of 430.50 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid is sourced from PubChem (CID 90729114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).