2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone

C17H26ClNO — CID 63549900

IUPAC2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone
SMILESCCCC1CCC(n2c(C)cc(C(=O)CCl)c2C)CC1
InChIInChI=1S/C17H26ClNO/c1-4-5-14-6-8-15(9-7-14)19-12(2)10-16(13(19)3)17(20)11-18/h10,14-15H,4-9,11H2,1-3H3
InChIKeyDAJYUMRYFDGAJJ-UHFFFAOYSA-N
MW295.85 g/mol
LogP5.06
Rot. Bonds5

About 2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone

2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone (PubChem CID 63549900) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone
PubChem CID63549900
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone
SMILESCCCC1CCC(n2c(C)cc(C(=O)CCl)c2C)CC1
InChIInChI=1S/C17H26ClNO/c1-4-5-14-6-8-15(9-7-14)19-12(2)10-16(13(19)3)17(20)11-18/h10,14-15H,4-9,11H2,1-3H3
InChIKeyDAJYUMRYFDGAJJ-UHFFFAOYSA-N
XLogP5.06
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.85
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone (CID 63549900) is 2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone is CCCC1CCC(n2c(C)cc(C(=O)CCl)c2C)CC1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone?
The InChIKey is DAJYUMRYFDGAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-4-5-14-6-8-15(9-7-14)19-12(2)10-16(13(19)3)17(20)11-18/h10,14-15H,4-9,11H2,1-3H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone has a molecular weight of 295.85 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 63549900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).