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

C27H23ClF4N2O2 — CID 46085463

IUPAC[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(C(F)(F)F)ccc2Cl)c1-c1ccc(F)cc1
InChIInChI=1S/C27H23ClF4N2O2/c1-3-33(4-2)26(35)36-24-12-11-23-21(25(24)17-5-8-20(29)9-6-17)13-14-34(23)16-18-15-19(27(30,31)32)7-10-22(18)28/h5-15H,3-4,16H2,1-2H3
InChIKeyXLTTWTHFWFDAGV-UHFFFAOYSA-N
MW518.94 g/mol
LogP8.01
Rot. Bonds6

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

[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate (PubChem CID 46085463) has the molecular formula C27H23ClF4N2O2 and a molecular weight of 518.94 g/mol. Its IUPAC name is [1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
PubChem CID46085463
Molecular FormulaC27H23ClF4N2O2
Molecular Weight518.94 g/mol
Exact Mass518.14
IUPAC Name[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(C(F)(F)F)ccc2Cl)c1-c1ccc(F)cc1
InChIInChI=1S/C27H23ClF4N2O2/c1-3-33(4-2)26(35)36-24-12-11-23-21(25(24)17-5-8-20(29)9-6-17)13-14-34(23)16-18-15-19(27(30,31)32)7-10-22(18)28/h5-15H,3-4,16H2,1-2H3
InChIKeyXLTTWTHFWFDAGV-UHFFFAOYSA-N
XLogP8.01
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.94
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate (CID 46085463) is [1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(C(F)(F)F)ccc2Cl)c1-c1ccc(F)cc1.
What is the InChIKey of [1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate?
The InChIKey is XLTTWTHFWFDAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF4N2O2/c1-3-33(4-2)26(35)36-24-12-11-23-21(25(24)17-5-8-20(29)9-6-17)13-14-34(23)16-18-15-19(27(30,31)32)7-10-22(18)28/h5-15H,3-4,16H2,1-2H3.
What are the key properties of [1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate?
[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate has a molecular weight of 518.94 g/mol, XLogP of 8.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46085463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).