[1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate

C28H24ClF4N3O3 — CID 46086019

IUPAC[1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2Cl)c1NC(=O)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C28H24ClF4N3O3/c1-3-35(4-2)27(38)39-23-13-12-22-18(14-15-36(22)16-17-8-5-6-10-20(17)29)25(23)34-26(37)24-19(28(31,32)33)9-7-11-21(24)30/h5-15H,3-4,16H2,1-2H3,(H,34,37)
InChIKeyNSOUOPINEFTTAR-UHFFFAOYSA-N
MW561.96 g/mol
LogP7.59
Rot. Bonds7

About [1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate

[1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate (PubChem CID 46086019) has the molecular formula C28H24ClF4N3O3 and a molecular weight of 561.96 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate
PubChem CID46086019
Molecular FormulaC28H24ClF4N3O3
Molecular Weight561.96 g/mol
Exact Mass561.14
IUPAC Name[1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2Cl)c1NC(=O)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C28H24ClF4N3O3/c1-3-35(4-2)27(38)39-23-13-12-22-18(14-15-36(22)16-17-8-5-6-10-20(17)29)25(23)34-26(37)24-19(28(31,32)33)9-7-11-21(24)30/h5-15H,3-4,16H2,1-2H3,(H,34,37)
InChIKeyNSOUOPINEFTTAR-UHFFFAOYSA-N
XLogP7.59
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.96
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate (CID 46086019) is [1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2Cl)c1NC(=O)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate?
The InChIKey is NSOUOPINEFTTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF4N3O3/c1-3-35(4-2)27(38)39-23-13-12-22-18(14-15-36(22)16-17-8-5-6-10-20(17)29)25(23)34-26(37)24-19(28(31,32)33)9-7-11-21(24)30/h5-15H,3-4,16H2,1-2H3,(H,34,37).
What are the key properties of [1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate?
[1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate has a molecular weight of 561.96 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 46086019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).