1-ethyl-2,5-dimethyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indole

C21H18F3NS — CID 138662892

IUPAC1-ethyl-2,5-dimethyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indole
SMILESCCn1c(C)c(-c2csc3cc(C(F)(F)F)ccc23)c2cc(C)ccc21
InChIInChI=1S/C21H18F3NS/c1-4-25-13(3)20(16-9-12(2)5-8-18(16)25)17-11-26-19-10-14(21(22,23)24)6-7-15(17)19/h5-11H,4H2,1-3H3
InChIKeyAHYMKEVOPDAKNH-UHFFFAOYSA-N
MW373.44 g/mol
LogP7.18
Rot. Bonds2

About 1-ethyl-2,5-dimethyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indole

1-ethyl-2,5-dimethyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indole (PubChem CID 138662892) has the molecular formula C21H18F3NS and a molecular weight of 373.44 g/mol. Its IUPAC name is 1-ethyl-2,5-dimethyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indole.

Molecular Properties

Compound Name1-ethyl-2,5-dimethyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indole
PubChem CID138662892
Molecular FormulaC21H18F3NS
Molecular Weight373.44 g/mol
Exact Mass373.11
IUPAC Name1-ethyl-2,5-dimethyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indole
SMILESCCn1c(C)c(-c2csc3cc(C(F)(F)F)ccc23)c2cc(C)ccc21
InChIInChI=1S/C21H18F3NS/c1-4-25-13(3)20(16-9-12(2)5-8-18(16)25)17-11-26-19-10-14(21(22,23)24)6-7-15(17)19/h5-11H,4H2,1-3H3
InChIKeyAHYMKEVOPDAKNH-UHFFFAOYSA-N
XLogP7.18
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.44
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,5-dimethyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indole?
The IUPAC name of 1-ethyl-2,5-dimethyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indole (CID 138662892) is 1-ethyl-2,5-dimethyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indole.
What is the SMILES notation for 1-ethyl-2,5-dimethyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indole?
The canonical SMILES for 1-ethyl-2,5-dimethyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indole is CCn1c(C)c(-c2csc3cc(C(F)(F)F)ccc23)c2cc(C)ccc21.
What is the InChIKey of 1-ethyl-2,5-dimethyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indole?
The InChIKey is AHYMKEVOPDAKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NS/c1-4-25-13(3)20(16-9-12(2)5-8-18(16)25)17-11-26-19-10-14(21(22,23)24)6-7-15(17)19/h5-11H,4H2,1-3H3.
What are the key properties of 1-ethyl-2,5-dimethyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indole?
1-ethyl-2,5-dimethyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indole has a molecular weight of 373.44 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,5-dimethyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indole is sourced from PubChem (CID 138662892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).