[6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-4-yl] acetate

C20H17ClF3NO3 — CID 140541149

IUPAC[6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-4-yl] acetate
SMILESCC(=O)Oc1cc(Cl)cc2c1c(C)c(C)n2Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H17ClF3NO3/c1-11-12(2)25(10-14-5-4-6-16(7-14)28-20(22,23)24)17-8-15(21)9-18(19(11)17)27-13(3)26/h4-9H,10H2,1-3H3
InChIKeyVPVCRMMYSDWYJZ-UHFFFAOYSA-N
MW411.81 g/mol
LogP5.78
Rot. Bonds4

About [6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-4-yl] acetate

[6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-4-yl] acetate (PubChem CID 140541149) has the molecular formula C20H17ClF3NO3 and a molecular weight of 411.81 g/mol. Its IUPAC name is [6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-4-yl] acetate.

Molecular Properties

Compound Name[6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-4-yl] acetate
PubChem CID140541149
Molecular FormulaC20H17ClF3NO3
Molecular Weight411.81 g/mol
Exact Mass411.08
IUPAC Name[6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-4-yl] acetate
SMILESCC(=O)Oc1cc(Cl)cc2c1c(C)c(C)n2Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H17ClF3NO3/c1-11-12(2)25(10-14-5-4-6-16(7-14)28-20(22,23)24)17-8-15(21)9-18(19(11)17)27-13(3)26/h4-9H,10H2,1-3H3
InChIKeyVPVCRMMYSDWYJZ-UHFFFAOYSA-N
XLogP5.78
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.81
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-4-yl] acetate 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

Hamaline
CID 145927371
9-[(4-Chlorophenyl)methyl]-5-methoxy-1-methyl-3,4-dihydropyrido[3,4-b]indole
CID 162644343
9-[(4-Chlorophenyl)methyl]-5-methoxy-3,4-dihydropyrido[3,4-b]indole-1-carboxylic acid
CID 162660487
US10954193, Example 135
CID 117929395
Propanoic acid, 2-((3-(4-chlorophenyl)-1,2-dimethyl-1H-indol-5-yl)oxy)-2-methyl-
CID 3059432
US10954193, Example 44
CID 117929080
US10954193, Example 43
CID 117929261
[4-(6-Acetyloxy-1,3-dimethylindol-2-yl)phenyl] acetate
CID 13408346
[4-(6-Acetyloxy-1-ethyl-3-methylindol-2-yl)phenyl] acetate
CID 13408347
[4-(6-Acetyloxy-3-ethyl-1-methylindol-2-yl)phenyl] acetate
CID 13408350
[4-(6-Acetyloxy-1,3-diethylindol-2-yl)phenyl] acetate
CID 13408351
[2-(3-Acetyloxyphenyl)-1-ethyl-3-methylindol-6-yl] acetate
CID 13408366

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-4-yl] acetate?
The IUPAC name of [6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-4-yl] acetate (CID 140541149) is [6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-4-yl] acetate.
What is the SMILES notation for [6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-4-yl] acetate?
The canonical SMILES for [6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-4-yl] acetate is CC(=O)Oc1cc(Cl)cc2c1c(C)c(C)n2Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of [6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-4-yl] acetate?
The InChIKey is VPVCRMMYSDWYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO3/c1-11-12(2)25(10-14-5-4-6-16(7-14)28-20(22,23)24)17-8-15(21)9-18(19(11)17)27-13(3)26/h4-9H,10H2,1-3H3.
What are the key properties of [6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-4-yl] acetate?
[6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-4-yl] acetate has a molecular weight of 411.81 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-4-yl] acetate is sourced from PubChem (CID 140541149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).