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

C28H27F3N2O3 — CID 46085523

IUPAC[4-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(C(F)(F)F)c2)c1-c1ccc(OC)cc1
InChIInChI=1S/C28H27F3N2O3/c1-4-32(5-2)27(34)36-25-14-13-24-23(26(25)20-9-11-22(35-3)12-10-20)15-16-33(24)18-19-7-6-8-21(17-19)28(29,30)31/h6-17H,4-5,18H2,1-3H3
InChIKeyUVKACNNXLCLGSY-UHFFFAOYSA-N
MW496.53 g/mol
LogP7.22
Rot. Bonds7

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

[4-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46085523) has the molecular formula C28H27F3N2O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
PubChem CID46085523
Molecular FormulaC28H27F3N2O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC Name[4-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(C(F)(F)F)c2)c1-c1ccc(OC)cc1
InChIInChI=1S/C28H27F3N2O3/c1-4-32(5-2)27(34)36-25-14-13-24-23(26(25)20-9-11-22(35-3)12-10-20)15-16-33(24)18-19-7-6-8-21(17-19)28(29,30)31/h6-17H,4-5,18H2,1-3H3
InChIKeyUVKACNNXLCLGSY-UHFFFAOYSA-N
XLogP7.22
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [4-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate (CID 46085523) is [4-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(C(F)(F)F)c2)c1-c1ccc(OC)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is UVKACNNXLCLGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O3/c1-4-32(5-2)27(34)36-25-14-13-24-23(26(25)20-9-11-22(35-3)12-10-20)15-16-33(24)18-19-7-6-8-21(17-19)28(29,30)31/h6-17H,4-5,18H2,1-3H3.
What are the key properties of [4-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
[4-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 496.53 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46085523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).