5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydro-1H-indole;hydrochloride

C21H19ClF3NS — CID 68831584

IUPAC5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydro-1H-indole;hydrochloride
SMILESCl.FC(F)(F)c1sc(CCc2ccc3c(c2)CCN3)cc1-c1ccccc1
InChIInChI=1S/C21H18F3NS.ClH/c22-21(23,24)20-18(15-4-2-1-3-5-15)13-17(26-20)8-6-14-7-9-19-16(12-14)10-11-25-19;/h1-5,7,9,12-13,25H,6,8,10-11H2;1H
InChIKeyZTOHLGGYJZOSQT-UHFFFAOYSA-N
MW409.90 g/mol
LogP6.61
Rot. Bonds4

About 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydro-1H-indole;hydrochloride

5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydro-1H-indole;hydrochloride (PubChem CID 68831584) has the molecular formula C21H19ClF3NS and a molecular weight of 409.90 g/mol. Its IUPAC name is 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydro-1H-indole;hydrochloride.

Molecular Properties

Compound Name5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydro-1H-indole;hydrochloride
PubChem CID68831584
Molecular FormulaC21H19ClF3NS
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Name5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydro-1H-indole;hydrochloride
SMILESCl.FC(F)(F)c1sc(CCc2ccc3c(c2)CCN3)cc1-c1ccccc1
InChIInChI=1S/C21H18F3NS.ClH/c22-21(23,24)20-18(15-4-2-1-3-5-15)13-17(26-20)8-6-14-7-9-19-16(12-14)10-11-25-19;/h1-5,7,9,12-13,25H,6,8,10-11H2;1H
InChIKeyZTOHLGGYJZOSQT-UHFFFAOYSA-N
XLogP6.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydro-1H-indole;hydrochloride?
The IUPAC name of 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydro-1H-indole;hydrochloride (CID 68831584) is 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydro-1H-indole;hydrochloride.
What is the SMILES notation for 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydro-1H-indole;hydrochloride?
The canonical SMILES for 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydro-1H-indole;hydrochloride is Cl.FC(F)(F)c1sc(CCc2ccc3c(c2)CCN3)cc1-c1ccccc1.
What is the InChIKey of 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydro-1H-indole;hydrochloride?
The InChIKey is ZTOHLGGYJZOSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NS.ClH/c22-21(23,24)20-18(15-4-2-1-3-5-15)13-17(26-20)8-6-14-7-9-19-16(12-14)10-11-25-19;/h1-5,7,9,12-13,25H,6,8,10-11H2;1H.
What are the key properties of 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydro-1H-indole;hydrochloride?
5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydro-1H-indole;hydrochloride has a molecular weight of 409.90 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 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydro-1H-indole;hydrochloride is sourced from PubChem (CID 68831584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).