ethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate

C27H20F3NO2S — CID 59066191

IUPACethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cc3ccccc3s2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H20F3NO2S/c1-2-33-26(32)25-24(23-15-18-9-3-6-13-22(18)34-23)20-11-4-5-12-21(20)31(25)16-17-8-7-10-19(14-17)27(28,29)30/h3-15H,2,16H2,1H3
InChIKeyZJVRRTSQQQAMCK-UHFFFAOYSA-N
MW479.52 g/mol
LogP7.77
Rot. Bonds5

About ethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate

ethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (PubChem CID 59066191) has the molecular formula C27H20F3NO2S and a molecular weight of 479.52 g/mol. Its IUPAC name is ethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
PubChem CID59066191
Molecular FormulaC27H20F3NO2S
Molecular Weight479.52 g/mol
Exact Mass479.12
IUPAC Nameethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cc3ccccc3s2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H20F3NO2S/c1-2-33-26(32)25-24(23-15-18-9-3-6-13-22(18)34-23)20-11-4-5-12-21(20)31(25)16-17-8-7-10-19(14-17)27(28,29)30/h3-15H,2,16H2,1H3
InChIKeyZJVRRTSQQQAMCK-UHFFFAOYSA-N
XLogP7.77
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-methyl-3-(phenylthio)-1H-indole-2-carboxylate
CID 20888286
4-[2-(2,3-Dihydro-indol-1-yl)-2-oxo-ethyl]-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 651808
ethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate
CID 118721192
3-dimethylcarbamoylmethyl-1-(5-fluoro-benzo[b]thiophen-3-ylmethyl)-1H-indole-2-carboxylic acid
CID 58900263
Methyl 4-(mesitylmethyl)-4H-thieno[3,2-B]pyrrole-5-carboxylate
CID 16011103
1-(4-trifluoromethylbenzyl)-1H-indole-2-carboxylic acid ethyl ester
CID 11581037
Ethyl 6-methylthieno[3,2-c]carbazole-2-carboxylate
CID 10638629
Methyl 4-benzyl-2-methyl-4H-thieno[3,2-B]pyrrole-5-carboxylate
CID 16011378
Methyl 3-(dibenzothien-4-yl)indole-2-carboxylate
CID 25022416
Methyl 1-phenyl-3h-benzothieno[2,3-e]indole-2-carboxylate
CID 44576836
Ethyl 3-(4-fluorophenyl)-1-propan-2-ylindole-2-carboxylate
CID 135056296
Ethyl 4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 1438903

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The IUPAC name of ethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (CID 59066191) is ethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is CCOC(=O)c1c(-c2cc3ccccc3s2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The InChIKey is ZJVRRTSQQQAMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO2S/c1-2-33-26(32)25-24(23-15-18-9-3-6-13-22(18)34-23)20-11-4-5-12-21(20)31(25)16-17-8-7-10-19(14-17)27(28,29)30/h3-15H,2,16H2,1H3.
What are the key properties of ethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
ethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate has a molecular weight of 479.52 g/mol, XLogP of 7.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 59066191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).