3-[1-(5-methoxythiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole

C22H18F3NOS — CID 134944307

IUPAC3-[1-(5-methoxythiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole
SMILESCOc1ccc(C(C)(c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)s1
InChIInChI=1S/C22H18F3NOS/c1-21(19-11-12-20(27-2)28-19,14-7-9-15(10-8-14)22(23,24)25)17-13-26-18-6-4-3-5-16(17)18/h3-13,26H,1-2H3
InChIKeyQSLACJMQOFNHQJ-UHFFFAOYSA-N
MW401.45 g/mol
LogP6.61
Rot. Bonds4

About 3-[1-(5-methoxythiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole

3-[1-(5-methoxythiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole (PubChem CID 134944307) has the molecular formula C22H18F3NOS and a molecular weight of 401.45 g/mol. Its IUPAC name is 3-[1-(5-methoxythiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[1-(5-methoxythiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole
PubChem CID134944307
Molecular FormulaC22H18F3NOS
Molecular Weight401.45 g/mol
Exact Mass401.11
IUPAC Name3-[1-(5-methoxythiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole
SMILESCOc1ccc(C(C)(c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)s1
InChIInChI=1S/C22H18F3NOS/c1-21(19-11-12-20(27-2)28-19,14-7-9-15(10-8-14)22(23,24)25)17-13-26-18-6-4-3-5-16(17)18/h3-13,26H,1-2H3
InChIKeyQSLACJMQOFNHQJ-UHFFFAOYSA-N
XLogP6.61
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-methoxythiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole?
The IUPAC name of 3-[1-(5-methoxythiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole (CID 134944307) is 3-[1-(5-methoxythiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole.
What is the SMILES notation for 3-[1-(5-methoxythiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole?
The canonical SMILES for 3-[1-(5-methoxythiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole is COc1ccc(C(C)(c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)s1.
What is the InChIKey of 3-[1-(5-methoxythiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole?
The InChIKey is QSLACJMQOFNHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NOS/c1-21(19-11-12-20(27-2)28-19,14-7-9-15(10-8-14)22(23,24)25)17-13-26-18-6-4-3-5-16(17)18/h3-13,26H,1-2H3.
What are the key properties of 3-[1-(5-methoxythiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole?
3-[1-(5-methoxythiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole has a molecular weight of 401.45 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-methoxythiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole is sourced from PubChem (CID 134944307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).