[4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate

C27H22Cl2F4N2O2 — CID 46085711

IUPAC[4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(C(F)(F)F)ccc2Cl)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H22Cl2F4N2O2/c1-3-34(4-2)26(36)37-24-10-9-23-19(25(24)16-5-8-22(30)21(29)14-16)11-12-35(23)15-17-13-18(27(31,32)33)6-7-20(17)28/h5-14H,3-4,15H2,1-2H3
InChIKeyZNPPHTQPMAHXBT-UHFFFAOYSA-N
MW553.38 g/mol
LogP8.66
Rot. Bonds6

About [4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate

[4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46085711) has the molecular formula C27H22Cl2F4N2O2 and a molecular weight of 553.38 g/mol. Its IUPAC name is [4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
PubChem CID46085711
Molecular FormulaC27H22Cl2F4N2O2
Molecular Weight553.38 g/mol
Exact Mass552.10
IUPAC Name[4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(C(F)(F)F)ccc2Cl)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H22Cl2F4N2O2/c1-3-34(4-2)26(36)37-24-10-9-23-19(25(24)16-5-8-22(30)21(29)14-16)11-12-35(23)15-17-13-18(27(31,32)33)6-7-20(17)28/h5-14H,3-4,15H2,1-2H3
InChIKeyZNPPHTQPMAHXBT-UHFFFAOYSA-N
XLogP8.66
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.38
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate with MolForge

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Related Compounds

[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085463
[1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46101275
[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085383
[4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085609
[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085337
[4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085416
[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085343
[4-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085597
[4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085009
[1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085410
[4-(4-cyanophenyl)-1-[(2,3,4,5-tetrafluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085003
[1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate
CID 46086019

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate (CID 46085711) is [4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(C(F)(F)F)ccc2Cl)c1-c1ccc(F)c(Cl)c1.
What is the InChIKey of [4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is ZNPPHTQPMAHXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F4N2O2/c1-3-34(4-2)26(36)37-24-10-9-23-19(25(24)16-5-8-22(30)21(29)14-16)11-12-35(23)15-17-13-18(27(31,32)33)6-7-20(17)28/h5-14H,3-4,15H2,1-2H3.
What are the key properties of [4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
[4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 553.38 g/mol, XLogP of 8.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46085711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).