3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid

C25H24N2O4 — CID 54475551

IUPAC3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
SMILESCOc1cccc(-c2ccc3c(c2)NC(=O)C3=Cc2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIInChI=1S/C25H24N2O4/c1-14-19(9-10-24(28)29)15(2)26-22(14)13-21-20-8-7-17(12-23(20)27-25(21)30)16-5-4-6-18(11-16)31-3/h4-8,11-13,26H,9-10H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyXLHWOGDAUMWGHR-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.82
Rot. Bonds6

About 3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid

3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 54475551) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID54475551
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
SMILESCOc1cccc(-c2ccc3c(c2)NC(=O)C3=Cc2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIInChI=1S/C25H24N2O4/c1-14-19(9-10-24(28)29)15(2)26-22(14)13-21-20-8-7-17(12-23(20)27-25(21)30)16-5-4-6-18(11-16)31-3/h4-8,11-13,26H,9-10H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyXLHWOGDAUMWGHR-UHFFFAOYSA-N
XLogP4.82
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic 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

3-[2,4-dimethyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 5329150
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-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 22978705
(3Z)-3-[[4-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-6-(4-hydroxy-3-methoxyphenyl)-1H-indol-2-one
CID 10126790
3-[2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 59044215
3-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 69032764
3-[5-[[6-[(2-fluorobenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
CID 123995692
(3E)-3-(1H-indol-4-ylmethylidene)-6-(3-methoxyphenyl)-1H-indol-2-one
CID 58662740
3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid
CID 90729114
(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-6-phenyl-1H-indol-2-one
CID 158281530
(3E)-6-(3-methoxyphenyl)-3-[(2-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one
CID 58662684
3-[[3,5-dimethyl-4-(3-oxo-3-piperidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 69471348

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (CID 54475551) is 3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is COc1cccc(-c2ccc3c(c2)NC(=O)C3=Cc2[nH]c(C)c(CCC(=O)O)c2C)c1.
What is the InChIKey of 3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is XLHWOGDAUMWGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-14-19(9-10-24(28)29)15(2)26-22(14)13-21-20-8-7-17(12-23(20)27-25(21)30)16-5-4-6-18(11-16)31-3/h4-8,11-13,26H,9-10H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of 3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 416.48 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 54475551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).