[4-(3,5-dimethylphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate

C29H29F3N2O2S — CID 46081512

IUPAC[4-(3,5-dimethylphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(SC(F)(F)F)c2)c1-c1cc(C)cc(C)c1
InChIInChI=1S/C29H29F3N2O2S/c1-5-33(6-2)28(35)36-26-11-10-25-24(27(26)22-15-19(3)14-20(4)16-22)12-13-34(25)18-21-8-7-9-23(17-21)37-29(30,31)32/h7-17H,5-6,18H2,1-4H3
InChIKeyDUHMEGXBEUMGFR-UHFFFAOYSA-N
MW526.62 g/mol
LogP8.43
Rot. Bonds7

About [4-(3,5-dimethylphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate

[4-(3,5-dimethylphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46081512) has the molecular formula C29H29F3N2O2S and a molecular weight of 526.62 g/mol. Its IUPAC name is [4-(3,5-dimethylphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-(3,5-dimethylphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
PubChem CID46081512
Molecular FormulaC29H29F3N2O2S
Molecular Weight526.62 g/mol
Exact Mass526.19
IUPAC Name[4-(3,5-dimethylphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(SC(F)(F)F)c2)c1-c1cc(C)cc(C)c1
InChIInChI=1S/C29H29F3N2O2S/c1-5-33(6-2)28(35)36-26-11-10-25-24(27(26)22-15-19(3)14-20(4)16-22)12-13-34(25)18-21-8-7-9-23(17-21)37-29(30,31)32/h7-17H,5-6,18H2,1-4H3
InChIKeyDUHMEGXBEUMGFR-UHFFFAOYSA-N
XLogP8.43
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085322
[4-(3,5-dimethylphenyl)-1-[(5-fluoro-2-methylphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085009
[4-(3,4-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085609
[1-[(3,4-difluorophenyl)methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085410
[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085343
[4-(3,5-difluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085411
[1-[(3-benzoylphenyl)methyl]-4-(4-cyanophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46084979
[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085463
[4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085711
[4-(2-chloropropanoylamino)-1-[(3-fluorophenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46086039
[1-[(2-methylnaphthalen-1-yl)methyl]-4-(4-methylphenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085515
[4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085416

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [4-(3,5-dimethylphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate (CID 46081512) is [4-(3,5-dimethylphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-(3,5-dimethylphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-(3,5-dimethylphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(SC(F)(F)F)c2)c1-c1cc(C)cc(C)c1.
What is the InChIKey of [4-(3,5-dimethylphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is DUHMEGXBEUMGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O2S/c1-5-33(6-2)28(35)36-26-11-10-25-24(27(26)22-15-19(3)14-20(4)16-22)12-13-34(25)18-21-8-7-9-23(17-21)37-29(30,31)32/h7-17H,5-6,18H2,1-4H3.
What are the key properties of [4-(3,5-dimethylphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
[4-(3,5-dimethylphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 526.62 g/mol, XLogP of 8.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46081512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).