[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate

C27H22ClF5N2O3 — CID 46085343

IUPAC[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(OC(F)(F)F)c(Cl)c2)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C27H22ClF5N2O3/c1-3-34(4-2)26(36)37-24-10-8-22-18(25(24)17-6-7-20(29)21(30)14-17)11-12-35(22)15-16-5-9-23(19(28)13-16)38-27(31,32)33/h5-14H,3-4,15H2,1-2H3
InChIKeyMBEVWMZQQLYRNA-UHFFFAOYSA-N
MW552.93 g/mol
LogP8.03
Rot. Bonds7

About [1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate

[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate (PubChem CID 46085343) has the molecular formula C27H22ClF5N2O3 and a molecular weight of 552.93 g/mol. Its IUPAC name is [1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate
PubChem CID46085343
Molecular FormulaC27H22ClF5N2O3
Molecular Weight552.93 g/mol
Exact Mass552.12
IUPAC Name[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(OC(F)(F)F)c(Cl)c2)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C27H22ClF5N2O3/c1-3-34(4-2)26(36)37-24-10-8-22-18(25(24)17-6-7-20(29)21(30)14-17)11-12-35(22)15-16-5-9-23(19(28)13-16)38-27(31,32)33/h5-14H,3-4,15H2,1-2H3
InChIKeyMBEVWMZQQLYRNA-UHFFFAOYSA-N
XLogP8.03
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[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
[4-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085416
[4-(3-chloro-4-fluorophenyl)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085711
[1-[(2,5-dichlorophenyl)methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46101275
[4-(3,4-difluorophenyl)-1-[(2-methylnaphthalen-1-yl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085377
[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085383
[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085463
[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)indol-5-yl] N,N-diethylcarbamate
CID 46085337
[4-(3,5-difluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085411
[4-(3,5-dimethylphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46081512
[4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
CID 46085322

Frequently Asked Questions

What is the IUPAC name of [1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate (CID 46085343) is [1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(OC(F)(F)F)c(Cl)c2)c1-c1ccc(F)c(F)c1.
What is the InChIKey of [1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate?
The InChIKey is MBEVWMZQQLYRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF5N2O3/c1-3-34(4-2)26(36)37-24-10-8-22-18(25(24)17-6-7-20(29)21(30)14-17)11-12-35(22)15-16-5-9-23(19(28)13-16)38-27(31,32)33/h5-14H,3-4,15H2,1-2H3.
What are the key properties of [1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate?
[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate has a molecular weight of 552.93 g/mol, XLogP of 8.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-4-(3,4-difluorophenyl)indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46085343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).