3-[1-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrol-3-yl]propanoic acid

C18H18N2O4 — CID 57120196

IUPAC3-[1-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)C(=Cn1cc(C)c(CCC(=O)O)c1)C(=O)N2
InChIInChI=1S/C18H18N2O4/c1-11-8-20(9-12(11)3-6-17(21)22)10-15-14-7-13(24-2)4-5-16(14)19-18(15)23/h4-5,7-10H,3,6H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyQCPLDXKAAAVHFX-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.77
Rot. Bonds5

About 3-[1-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrol-3-yl]propanoic acid

3-[1-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrol-3-yl]propanoic acid (PubChem CID 57120196) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-[1-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrol-3-yl]propanoic acid
PubChem CID57120196
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name3-[1-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)C(=Cn1cc(C)c(CCC(=O)O)c1)C(=O)N2
InChIInChI=1S/C18H18N2O4/c1-11-8-20(9-12(11)3-6-17(21)22)10-15-14-7-13(24-2)4-5-16(14)19-18(15)23/h4-5,7-10H,3,6H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyQCPLDXKAAAVHFX-UHFFFAOYSA-N
XLogP2.77
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrol-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

(3E)-5-methoxy-3-(morpholin-4-ylmethylidene)-1H-indol-2-one
CID 113196375
3-[2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 59044215
3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68791797
(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one
CID 46887441
3-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]propanoic acid
CID 54489209
(3E)-5-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]-1H-indol-2-one
CID 113196426
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-fluoro-5-methoxyphenyl)propanoic acid
CID 83402634
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 54319103
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
(3Z)-3-[(2-ethyl-1H-imidazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one
CID 71155184
4-benzoyl-5-[(Z)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 69054134

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrol-3-yl]propanoic acid (CID 57120196) is 3-[1-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrol-3-yl]propanoic acid is COc1ccc2c(c1)C(=Cn1cc(C)c(CCC(=O)O)c1)C(=O)N2.
What is the InChIKey of 3-[1-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrol-3-yl]propanoic acid?
The InChIKey is QCPLDXKAAAVHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11-8-20(9-12(11)3-6-17(21)22)10-15-14-7-13(24-2)4-5-16(14)19-18(15)23/h4-5,7-10H,3,6H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 3-[1-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrol-3-yl]propanoic acid?
3-[1-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrol-3-yl]propanoic acid has a molecular weight of 326.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrol-3-yl]propanoic acid is sourced from PubChem (CID 57120196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).