4-(3-acetyl-5-chloroindol-1-yl)butanenitrile

C14H13ClN2O — CID 117098496

IUPAC4-(3-acetyl-5-chloroindol-1-yl)butanenitrile
SMILESCC(=O)c1cn(CCCC#N)c2ccc(Cl)cc12
InChIInChI=1S/C14H13ClN2O/c1-10(18)13-9-17(7-3-2-6-16)14-5-4-11(15)8-12(13)14/h4-5,8-9H,2-3,7H2,1H3
InChIKeyDFVUFQNGYVYYTH-UHFFFAOYSA-N
MW260.72 g/mol
LogP3.80
Rot. Bonds4

About 4-(3-acetyl-5-chloroindol-1-yl)butanenitrile

4-(3-acetyl-5-chloroindol-1-yl)butanenitrile (PubChem CID 117098496) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is 4-(3-acetyl-5-chloroindol-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(3-acetyl-5-chloroindol-1-yl)butanenitrile
PubChem CID117098496
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name4-(3-acetyl-5-chloroindol-1-yl)butanenitrile
SMILESCC(=O)c1cn(CCCC#N)c2ccc(Cl)cc12
InChIInChI=1S/C14H13ClN2O/c1-10(18)13-9-17(7-3-2-6-16)14-5-4-11(15)8-12(13)14/h4-5,8-9H,2-3,7H2,1H3
InChIKeyDFVUFQNGYVYYTH-UHFFFAOYSA-N
XLogP3.80
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-acetyl-5-chloroindol-1-yl)butanenitrile 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-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile
CID 118447182
1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone
CID 83947629
6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 23635151
5-(4,6-dichloroindol-1-yl)pentanenitrile
CID 103428162
1-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]ethanone
CID 83948117
2-[1-(3-cyanopropyl)indol-3-yl]acetic acid
CID 28599811
2-(3-acetyl-6-chloroindol-1-yl)-N,N-diethylacetamide
CID 143500326
1-(1-ethyl-5-hydroxyindol-3-yl)ethanone
CID 117121155
1-butyl-3-propanoylindole-5-carbonitrile
CID 138453867
1-[1-(2,2-difluoroethyl)-5-fluoroindol-3-yl]ethanone
CID 118447216
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one
CID 117098652

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-5-chloroindol-1-yl)butanenitrile?
The IUPAC name of 4-(3-acetyl-5-chloroindol-1-yl)butanenitrile (CID 117098496) is 4-(3-acetyl-5-chloroindol-1-yl)butanenitrile.
What is the SMILES notation for 4-(3-acetyl-5-chloroindol-1-yl)butanenitrile?
The canonical SMILES for 4-(3-acetyl-5-chloroindol-1-yl)butanenitrile is CC(=O)c1cn(CCCC#N)c2ccc(Cl)cc12.
What is the InChIKey of 4-(3-acetyl-5-chloroindol-1-yl)butanenitrile?
The InChIKey is DFVUFQNGYVYYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O/c1-10(18)13-9-17(7-3-2-6-16)14-5-4-11(15)8-12(13)14/h4-5,8-9H,2-3,7H2,1H3.
What are the key properties of 4-(3-acetyl-5-chloroindol-1-yl)butanenitrile?
4-(3-acetyl-5-chloroindol-1-yl)butanenitrile has a molecular weight of 260.72 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-5-chloroindol-1-yl)butanenitrile is sourced from PubChem (CID 117098496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).