ethyl 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]indole-2-carboxylate

C25H18Cl2F3NO2 — CID 22310967

IUPACethyl 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3cccc(C(F)(F)F)c3)cccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H18Cl2F3NO2/c1-2-33-24(32)23-13-19-18(16-5-3-6-17(12-16)25(28,29)30)7-4-8-22(19)31(23)14-15-9-10-20(26)21(27)11-15/h3-13H,2,14H2,1H3
InChIKeyGHFHIEWXBNLSIQ-UHFFFAOYSA-N
MW492.32 g/mol
LogP7.86
Rot. Bonds5

About ethyl 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]indole-2-carboxylate

ethyl 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]indole-2-carboxylate (PubChem CID 22310967) has the molecular formula C25H18Cl2F3NO2 and a molecular weight of 492.32 g/mol. Its IUPAC name is ethyl 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]indole-2-carboxylate
PubChem CID22310967
Molecular FormulaC25H18Cl2F3NO2
Molecular Weight492.32 g/mol
Exact Mass491.07
IUPAC Nameethyl 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3cccc(C(F)(F)F)c3)cccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H18Cl2F3NO2/c1-2-33-24(32)23-13-19-18(16-5-3-6-17(12-16)25(28,29)30)7-4-8-22(19)31(23)14-15-9-10-20(26)21(27)11-15/h3-13H,2,14H2,1H3
InChIKeyGHFHIEWXBNLSIQ-UHFFFAOYSA-N
XLogP7.86
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.32
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-Dichloro-benzyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 10427222
Ethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
CID 10860637
(3-Carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
CID 11761967
N-(3,4-dichlorobenzyl)indole-2-carboxylic acid
CID 15290299
1-(3,4-Dichlorobenzyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
CID 22310896
1-(3,4-Dichloro-benzyl)-6-fluoro-1H-indole-2-carboxylic acid
CID 22310914
1-(3,4-Dichloro-benzyl)-7-fluoro-1H-indole-2-carboxylic acid
CID 22310929
5-Chloro-1-(3,4-dichloro-benzyl)-1H-indole-2-carboxylic acid
CID 22310954
1-(3,4-Dichloro-benzyl)-4-fluoro-1H-indole-2-carboxylic acid
CID 22310965
1-(3,4-Dichloro-benzyl)-4-phenyl-1H-indole-2-carboxylic acid
CID 22310972
6-Chloro-1-(3,4-dichloro-benzyl)-1H-indole-2-carboxylic acid
CID 22311000
5-Chloro-1-(3,4-dimethyl-benzyl)-1H-indole-2-carboxylic acid
CID 44353396

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]indole-2-carboxylate?
The IUPAC name of ethyl 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]indole-2-carboxylate (CID 22310967) is ethyl 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]indole-2-carboxylate?
The canonical SMILES for ethyl 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]indole-2-carboxylate is CCOC(=O)c1cc2c(-c3cccc(C(F)(F)F)c3)cccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]indole-2-carboxylate?
The InChIKey is GHFHIEWXBNLSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F3NO2/c1-2-33-24(32)23-13-19-18(16-5-3-6-17(12-16)25(28,29)30)7-4-8-22(19)31(23)14-15-9-10-20(26)21(27)11-15/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]indole-2-carboxylate?
ethyl 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]indole-2-carboxylate has a molecular weight of 492.32 g/mol, XLogP of 7.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,4-dichlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]indole-2-carboxylate is sourced from PubChem (CID 22310967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).