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

C28H24ClF4N3O3 — CID 46086019

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 CID: 46086019
• Molecular Formula: C28H24ClF4N3O3
• Molecular Weight: 561.96 g/mol
• Exact Mass: 561.14
• IUPAC Name: [1-[(2-chlorophenyl)methyl]-4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]indol-5-yl] N,N-diethylcarbamate
• SMILES: CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2Cl)c1NC(=O)c1c(F)cccc1C(F)(F)F
• InChI: 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)
• InChIKey: NSOUOPINEFTTAR-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.96
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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).