3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

C25H24N2O4 — CID 22978705

IUPAC3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCCOc1cccc(-c2ccc3c(c2)NC(=O)/C3=C/c2[nH]cc(C)c2CCC(=O)O)c1
InChIInChI=1S/C25H24N2O4/c1-3-31-18-6-4-5-16(11-18)17-7-8-20-21(25(30)27-23(20)12-17)13-22-19(9-10-24(28)29)15(2)14-26-22/h4-8,11-14,26H,3,9-10H2,1-2H3,(H,27,30)(H,28,29)/b21-13+
InChIKeyOYFXUFAPLNTDRA-FYJGNVAPSA-N
MW416.48 g/mol
LogP4.90
Rot. Bonds7

About 3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 22978705) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID22978705
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCCOc1cccc(-c2ccc3c(c2)NC(=O)/C3=C/c2[nH]cc(C)c2CCC(=O)O)c1
InChIInChI=1S/C25H24N2O4/c1-3-31-18-6-4-5-16(11-18)17-7-8-20-21(25(30)27-23(20)12-17)13-22-19(9-10-24(28)29)15(2)14-26-22/h4-8,11-14,26H,3,9-10H2,1-2H3,(H,27,30)(H,28,29)/b21-13+
InChIKeyOYFXUFAPLNTDRA-FYJGNVAPSA-N
XLogP4.90
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 22500280
3-[2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 59044215
3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid
CID 90729114
3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
CID 54475551
3-[2,4-dimethyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 5329150
(3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 59997448
(3E)-3-[(2-ethoxyphenyl)methylidene]-6-phenyl-1H-indol-2-one
CID 11602565
3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate
CID 161427930
3-[3-(3-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoic acid
CID 82445963
(3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 59997443
3-[5-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dimethyl propanedioate
CID 160996621
(3E)-3-[(2,3-dimethoxyphenyl)methylidene]-6-ethoxy-1H-indol-2-one
CID 11674249

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 22978705) is 3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is CCOc1cccc(-c2ccc3c(c2)NC(=O)/C3=C/c2[nH]cc(C)c2CCC(=O)O)c1.
What is the InChIKey of 3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is OYFXUFAPLNTDRA-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-3-31-18-6-4-5-16(11-18)17-7-8-20-21(25(30)27-23(20)12-17)13-22-19(9-10-24(28)29)15(2)14-26-22/h4-8,11-14,26H,3,9-10H2,1-2H3,(H,27,30)(H,28,29)/b21-13+.
What are the key properties of 3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 416.48 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 22978705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).