3-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]propanoic acid

C17H15NO3S — CID 54489209

IUPAC3-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]propanoic acid
SMILESCc1ccc(C=C2C(=O)Nc3ccc(CCC(=O)O)cc32)s1
InChIInChI=1S/C17H15NO3S/c1-10-2-5-12(22-10)9-14-13-8-11(4-7-16(19)20)3-6-15(13)18-17(14)21/h2-3,5-6,8-9H,4,7H2,1H3,(H,18,21)(H,19,20)
InChIKeyXUNMZUWLKZNXNJ-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.57
Rot. Bonds4

About 3-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]propanoic acid

3-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]propanoic acid (PubChem CID 54489209) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]propanoic acid
PubChem CID54489209
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name3-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]propanoic acid
SMILESCc1ccc(C=C2C(=O)Nc3ccc(CCC(=O)O)cc32)s1
InChIInChI=1S/C17H15NO3S/c1-10-2-5-12(22-10)9-14-13-8-11(4-7-16(19)20)3-6-15(13)18-17(14)21/h2-3,5-6,8-9H,4,7H2,1H3,(H,18,21)(H,19,20)
InChIKeyXUNMZUWLKZNXNJ-UHFFFAOYSA-N
XLogP3.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid
CID 57065805
2-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]guanidine
CID 57274644
5-(2-chloroethyl)-3-[(5-chlorothiophen-2-yl)methylidene]-1H-indol-2-one
CID 57189107
4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 54419574
5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 57112017
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 54319103
3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
CID 11465170
3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
CID 73096116
5-[(Z)-[5-(2-hydroxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
CID 162432107
3-[1-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrol-3-yl]propanoic acid
CID 57120196
5-(2-chloroethyl)-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
CID 56984456
5-(2-chloroethyl)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 57001674

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]propanoic acid (CID 54489209) is 3-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]propanoic acid is Cc1ccc(C=C2C(=O)Nc3ccc(CCC(=O)O)cc32)s1.
What is the InChIKey of 3-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]propanoic acid?
The InChIKey is XUNMZUWLKZNXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-10-2-5-12(22-10)9-14-13-8-11(4-7-16(19)20)3-6-15(13)18-17(14)21/h2-3,5-6,8-9H,4,7H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 3-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]propanoic acid?
3-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]propanoic acid has a molecular weight of 313.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]propanoic acid is sourced from PubChem (CID 54489209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).