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

C29H29F3N2O4S — CID 46085322

IUPAC[4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(SC(F)(F)F)c2)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H29F3N2O4S/c1-5-33(6-2)28(35)38-25-13-11-23-22(27(25)20-10-12-24(36-3)26(17-20)37-4)14-15-34(23)18-19-8-7-9-21(16-19)39-29(30,31)32/h7-17H,5-6,18H2,1-4H3
InChIKeyWPFBYBUDTHGQKW-UHFFFAOYSA-N
MW558.62 g/mol
LogP7.83
Rot. Bonds9

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

[4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46085322) has the molecular formula C29H29F3N2O4S and a molecular weight of 558.62 g/mol. Its IUPAC name is [4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
PubChem CID46085322
Molecular FormulaC29H29F3N2O4S
Molecular Weight558.62 g/mol
Exact Mass558.18
IUPAC Name[4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(SC(F)(F)F)c2)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H29F3N2O4S/c1-5-33(6-2)28(35)38-25-13-11-23-22(27(25)20-10-12-24(36-3)26(17-20)37-4)14-15-34(23)18-19-8-7-9-21(16-19)39-29(30,31)32/h7-17H,5-6,18H2,1-4H3
InChIKeyWPFBYBUDTHGQKW-UHFFFAOYSA-N
XLogP7.83
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate (CID 46085322) is [4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(SC(F)(F)F)c2)c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of [4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is WPFBYBUDTHGQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O4S/c1-5-33(6-2)28(35)38-25-13-11-23-22(27(25)20-10-12-24(36-3)26(17-20)37-4)14-15-34(23)18-19-8-7-9-21(16-19)39-29(30,31)32/h7-17H,5-6,18H2,1-4H3.
What are the key properties of [4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate?
[4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 558.62 g/mol, XLogP of 7.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46085322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).