2-(2-chloro-4-methylphenoxy)-N-[difluoro(1H-indol-4-yl)methyl]butanamide

C20H19ClF2N2O2 — CID 134333568

IUPAC2-(2-chloro-4-methylphenoxy)-N-[difluoro(1H-indol-4-yl)methyl]butanamide
SMILESCCC(Oc1ccc(C)cc1Cl)C(=O)NC(F)(F)c1cccc2[nH]ccc12
InChIInChI=1S/C20H19ClF2N2O2/c1-3-17(27-18-8-7-12(2)11-15(18)21)19(26)25-20(22,23)14-5-4-6-16-13(14)9-10-24-16/h4-11,17,24H,3H2,1-2H3,(H,25,26)
InChIKeyGIGVSCIBFDIGNX-UHFFFAOYSA-N
MW392.83 g/mol
LogP5.15
Rot. Bonds6

About 2-(2-chloro-4-methylphenoxy)-N-[difluoro(1H-indol-4-yl)methyl]butanamide

2-(2-chloro-4-methylphenoxy)-N-[difluoro(1H-indol-4-yl)methyl]butanamide (PubChem CID 134333568) has the molecular formula C20H19ClF2N2O2 and a molecular weight of 392.83 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenoxy)-N-[difluoro(1H-indol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenoxy)-N-[difluoro(1H-indol-4-yl)methyl]butanamide
PubChem CID134333568
Molecular FormulaC20H19ClF2N2O2
Molecular Weight392.83 g/mol
Exact Mass392.11
IUPAC Name2-(2-chloro-4-methylphenoxy)-N-[difluoro(1H-indol-4-yl)methyl]butanamide
SMILESCCC(Oc1ccc(C)cc1Cl)C(=O)NC(F)(F)c1cccc2[nH]ccc12
InChIInChI=1S/C20H19ClF2N2O2/c1-3-17(27-18-8-7-12(2)11-15(18)21)19(26)25-20(22,23)14-5-4-6-16-13(14)9-10-24-16/h4-11,17,24H,3H2,1-2H3,(H,25,26)
InChIKeyGIGVSCIBFDIGNX-UHFFFAOYSA-N
XLogP5.15
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.83
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-(2-chloro-4-methylphenoxy)-N-[difluoro(1H-indol-4-yl)methyl]butanamide 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-(2-chloro-4-methylphenoxy)-N-[difluoro(1H-indol-4-yl)methyl]butanamide?
The IUPAC name of 2-(2-chloro-4-methylphenoxy)-N-[difluoro(1H-indol-4-yl)methyl]butanamide (CID 134333568) is 2-(2-chloro-4-methylphenoxy)-N-[difluoro(1H-indol-4-yl)methyl]butanamide.
What is the SMILES notation for 2-(2-chloro-4-methylphenoxy)-N-[difluoro(1H-indol-4-yl)methyl]butanamide?
The canonical SMILES for 2-(2-chloro-4-methylphenoxy)-N-[difluoro(1H-indol-4-yl)methyl]butanamide is CCC(Oc1ccc(C)cc1Cl)C(=O)NC(F)(F)c1cccc2[nH]ccc12.
What is the InChIKey of 2-(2-chloro-4-methylphenoxy)-N-[difluoro(1H-indol-4-yl)methyl]butanamide?
The InChIKey is GIGVSCIBFDIGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2O2/c1-3-17(27-18-8-7-12(2)11-15(18)21)19(26)25-20(22,23)14-5-4-6-16-13(14)9-10-24-16/h4-11,17,24H,3H2,1-2H3,(H,25,26).
What are the key properties of 2-(2-chloro-4-methylphenoxy)-N-[difluoro(1H-indol-4-yl)methyl]butanamide?
2-(2-chloro-4-methylphenoxy)-N-[difluoro(1H-indol-4-yl)methyl]butanamide has a molecular weight of 392.83 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenoxy)-N-[difluoro(1H-indol-4-yl)methyl]butanamide is sourced from PubChem (CID 134333568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).