2-[4-(1H-indol-3-yl)thiophen-2-yl]-3-oxopropanoic acid

C15H11NO3S — CID 175774657

IUPAC2-[4-(1H-indol-3-yl)thiophen-2-yl]-3-oxopropanoic acid
SMILESO=CC(C(=O)O)c1cc(-c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C15H11NO3S/c17-7-12(15(18)19)14-5-9(8-20-14)11-6-16-13-4-2-1-3-10(11)13/h1-8,12,16H,(H,18,19)
InChIKeyMCDONCCLNIQEJY-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.26
Rot. Bonds4

About 2-[4-(1H-indol-3-yl)thiophen-2-yl]-3-oxopropanoic acid

2-[4-(1H-indol-3-yl)thiophen-2-yl]-3-oxopropanoic acid (PubChem CID 175774657) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)thiophen-2-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)thiophen-2-yl]-3-oxopropanoic acid
PubChem CID175774657
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name2-[4-(1H-indol-3-yl)thiophen-2-yl]-3-oxopropanoic acid
SMILESO=CC(C(=O)O)c1cc(-c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C15H11NO3S/c17-7-12(15(18)19)14-5-9(8-20-14)11-6-16-13-4-2-1-3-10(11)13/h1-8,12,16H,(H,18,19)
InChIKeyMCDONCCLNIQEJY-UHFFFAOYSA-N
XLogP3.26
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(1H-indol-3-yl)thiophen-2-amine
CID 82393986
5-(1H-indol-3-yl)thiophene-3-carboxylic acid
CID 82478024
methane;3-phenyl-1H-indole
CID 167711687
3-[4-(1H-indol-3-yl)phenyl]-1H-indole
CID 175007681
1-[2,7-bis(1H-indol-3-yl)carbazol-9-yl]ethanone
CID 174779450
3-pyridin-4-yl-1H-indole
CID 159430533
3-(3,5-dimethylphenyl)-1H-indole
CID 169241956
4-(1H-indol-3-yl)-N-phenylbenzamide
CID 146637660
2-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
CID 86048852
4-(1H-indol-3-yl)-1H-imidazole-5-carboxylic acid
CID 82287914
2-(1H-indol-3-yl)-1,3-thiazole-4-thiol
CID 116889652
1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid
CID 87759700

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-yl)thiophen-2-yl]-3-oxopropanoic acid?
The IUPAC name of 2-[4-(1H-indol-3-yl)thiophen-2-yl]-3-oxopropanoic acid (CID 175774657) is 2-[4-(1H-indol-3-yl)thiophen-2-yl]-3-oxopropanoic acid.
What is the SMILES notation for 2-[4-(1H-indol-3-yl)thiophen-2-yl]-3-oxopropanoic acid?
The canonical SMILES for 2-[4-(1H-indol-3-yl)thiophen-2-yl]-3-oxopropanoic acid is O=CC(C(=O)O)c1cc(-c2c[nH]c3ccccc23)cs1.
What is the InChIKey of 2-[4-(1H-indol-3-yl)thiophen-2-yl]-3-oxopropanoic acid?
The InChIKey is MCDONCCLNIQEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c17-7-12(15(18)19)14-5-9(8-20-14)11-6-16-13-4-2-1-3-10(11)13/h1-8,12,16H,(H,18,19).
What are the key properties of 2-[4-(1H-indol-3-yl)thiophen-2-yl]-3-oxopropanoic acid?
2-[4-(1H-indol-3-yl)thiophen-2-yl]-3-oxopropanoic acid has a molecular weight of 285.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-yl)thiophen-2-yl]-3-oxopropanoic acid is sourced from PubChem (CID 175774657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).