1-(1H-indol-3-yl)-4-thiophen-2-ylbut-3-yn-2-one

C16H11NOS — CID 175799415

IUPAC1-(1H-indol-3-yl)-4-thiophen-2-ylbut-3-yn-2-one
SMILESO=C(C#Cc1cccs1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H11NOS/c18-13(7-8-14-4-3-9-19-14)10-12-11-17-16-6-2-1-5-15(12)16/h1-6,9,11,17H,10H2
InChIKeyHPMIUIZKNJBDFW-UHFFFAOYSA-N
MW265.34 g/mol
LogP3.39
Rot. Bonds2

About 1-(1H-indol-3-yl)-4-thiophen-2-ylbut-3-yn-2-one

1-(1H-indol-3-yl)-4-thiophen-2-ylbut-3-yn-2-one (PubChem CID 175799415) has the molecular formula C16H11NOS and a molecular weight of 265.34 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-4-thiophen-2-ylbut-3-yn-2-one.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-4-thiophen-2-ylbut-3-yn-2-one
PubChem CID175799415
Molecular FormulaC16H11NOS
Molecular Weight265.34 g/mol
Exact Mass265.06
IUPAC Name1-(1H-indol-3-yl)-4-thiophen-2-ylbut-3-yn-2-one
SMILESO=C(C#Cc1cccs1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H11NOS/c18-13(7-8-14-4-3-9-19-14)10-12-11-17-16-6-2-1-5-15(12)16/h1-6,9,11,17H,10H2
InChIKeyHPMIUIZKNJBDFW-UHFFFAOYSA-N
XLogP3.39
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1H-indol-3-yl)-4-thiophen-2-ylbut-3-yn-2-one 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

1-(1H-indol-3-yl)but-3-yn-2-one
CID 175799304
3-(1H-indol-3-yl)-2-thiophen-2-ylpropanoic acid
CID 82021366
CID 87710053
CID 87710053
2-(1H-indol-3-yl)-N-(2-thiophen-2-ylphenyl)acetamide
CID 17398563
bis(3-(1H-indol-3-yl)-2-oxopropanoate);lead(2+)
CID 87710054
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633
2-(1H-indol-3-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 31328068
2-(1H-indol-3-ylmethyl)prop-2-enoic acid
CID 10081533
chloro 2-(1H-indol-3-yl)acetate
CID 174694401
N-(3-cyanothiophen-2-yl)-2-(1H-indol-3-yl)acetamide
CID 26187225
N-[2-(1H-indol-3-yl)ethyl]-3-phenylprop-2-ynamide
CID 134217339
N-[3-[2-[2-(1H-indol-3-yl)acetyl]hydrazinyl]-3-oxopropyl]thiophene-2-carboxamide
CID 39757148

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-4-thiophen-2-ylbut-3-yn-2-one?
The IUPAC name of 1-(1H-indol-3-yl)-4-thiophen-2-ylbut-3-yn-2-one (CID 175799415) is 1-(1H-indol-3-yl)-4-thiophen-2-ylbut-3-yn-2-one.
What is the SMILES notation for 1-(1H-indol-3-yl)-4-thiophen-2-ylbut-3-yn-2-one?
The canonical SMILES for 1-(1H-indol-3-yl)-4-thiophen-2-ylbut-3-yn-2-one is O=C(C#Cc1cccs1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)-4-thiophen-2-ylbut-3-yn-2-one?
The InChIKey is HPMIUIZKNJBDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NOS/c18-13(7-8-14-4-3-9-19-14)10-12-11-17-16-6-2-1-5-15(12)16/h1-6,9,11,17H,10H2.
What are the key properties of 1-(1H-indol-3-yl)-4-thiophen-2-ylbut-3-yn-2-one?
1-(1H-indol-3-yl)-4-thiophen-2-ylbut-3-yn-2-one has a molecular weight of 265.34 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-4-thiophen-2-ylbut-3-yn-2-one is sourced from PubChem (CID 175799415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).