2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide

C28H25ClF4N2O — CID 145369000

IUPAC2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide
SMILESCCc1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3CCF)cc1
InChIInChI=1S/C28H25ClF4N2O/c1-2-18-3-5-19(6-4-18)17-34-27(36)21-8-10-26-22(13-21)15-24(35(26)12-11-30)14-20-7-9-23(29)16-25(20)28(31,32)33/h3-10,13,15-16H,2,11-12,14,17H2,1H3,(H,34,36)
InChIKeyMYMZOHXSVCSOGO-UHFFFAOYSA-N
MW516.97 g/mol
LogP7.37
Rot. Bonds8

About 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide

2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide (PubChem CID 145369000) has the molecular formula C28H25ClF4N2O and a molecular weight of 516.97 g/mol. Its IUPAC name is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide
PubChem CID145369000
Molecular FormulaC28H25ClF4N2O
Molecular Weight516.97 g/mol
Exact Mass516.16
IUPAC Name2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide
SMILESCCc1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3CCF)cc1
InChIInChI=1S/C28H25ClF4N2O/c1-2-18-3-5-19(6-4-18)17-34-27(36)21-8-10-26-22(13-21)15-24(35(26)12-11-30)14-20-7-9-23(29)16-25(20)28(31,32)33/h3-10,13,15-16H,2,11-12,14,17H2,1H3,(H,34,36)
InChIKeyMYMZOHXSVCSOGO-UHFFFAOYSA-N
XLogP7.37
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.97
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-chloro-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 11060982
1-[2-(4-chlorophenyl)ethyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801009
1-[(3-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801045
3-[2-Chloro-7-(methylaminomethyl)naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 11604381
1-(4-Benzyl-4-fluoro-piperidin-1-yl)-3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propan-1-one
CID 44334127
3-(2-Chloro-7-dimethylaminomethyl-naphthalen-1-yl)-4-(1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione
CID 53630890
1-(2,4-difluorobenzyl)-2,3-dimethyl-N-(1-phenylpropyl)-1H-indole-5-carboxamide
CID 71075321
1-(3-Carbamimidoylbenzyl)-N-(3,5-Dichlorobenzyl)-4-Methyl-1h-Indole-2-Carboxamide
CID 446982
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-3-chloro-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 11966395
1-[(4-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801076
1-[(5-chloro-2-methylphenyl)methyl]-5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
CID 54584078
2-[2-(4-Chloro-phenyl)-1-methyl-1H-indol-3-yl]-N,N-dipropyl-acetamide
CID 10091344

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide?
The IUPAC name of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide (CID 145369000) is 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide.
What is the SMILES notation for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide?
The canonical SMILES for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide is CCc1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3CCF)cc1.
What is the InChIKey of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide?
The InChIKey is MYMZOHXSVCSOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF4N2O/c1-2-18-3-5-19(6-4-18)17-34-27(36)21-8-10-26-22(13-21)15-24(35(26)12-11-30)14-20-7-9-23(29)16-25(20)28(31,32)33/h3-10,13,15-16H,2,11-12,14,17H2,1H3,(H,34,36).
What are the key properties of 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide?
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide has a molecular weight of 516.97 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide is sourced from PubChem (CID 145369000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).