5-[1-(1H-indol-6-yloxy)ethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C21H17F3N2OS — CID 23614515

IUPAC5-[1-(1H-indol-6-yloxy)ethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(C)Oc1ccc2cc[nH]c2c1
InChIInChI=1S/C21H17F3N2OS/c1-12-19(13(2)27-17-8-5-14-9-10-25-18(14)11-17)28-20(26-12)15-3-6-16(7-4-15)21(22,23)24/h3-11,13,25H,1-2H3
InChIKeyYOZISQHCYRRWFU-UHFFFAOYSA-N
MW402.44 g/mol
LogP6.76
Rot. Bonds4

About 5-[1-(1H-indol-6-yloxy)ethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

5-[1-(1H-indol-6-yloxy)ethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 23614515) has the molecular formula C21H17F3N2OS and a molecular weight of 402.44 g/mol. Its IUPAC name is 5-[1-(1H-indol-6-yloxy)ethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[1-(1H-indol-6-yloxy)ethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID23614515
Molecular FormulaC21H17F3N2OS
Molecular Weight402.44 g/mol
Exact Mass402.10
IUPAC Name5-[1-(1H-indol-6-yloxy)ethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(C)Oc1ccc2cc[nH]c2c1
InChIInChI=1S/C21H17F3N2OS/c1-12-19(13(2)27-17-8-5-14-9-10-25-18(14)11-17)28-20(26-12)15-3-6-16(7-4-15)21(22,23)24/h3-11,13,25H,1-2H3
InChIKeyYOZISQHCYRRWFU-UHFFFAOYSA-N
XLogP6.76
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1H-indol-6-yloxy)ethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 5-[1-(1H-indol-6-yloxy)ethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 23614515) is 5-[1-(1H-indol-6-yloxy)ethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 5-[1-(1H-indol-6-yloxy)ethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 5-[1-(1H-indol-6-yloxy)ethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(C)Oc1ccc2cc[nH]c2c1.
What is the InChIKey of 5-[1-(1H-indol-6-yloxy)ethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is YOZISQHCYRRWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2OS/c1-12-19(13(2)27-17-8-5-14-9-10-25-18(14)11-17)28-20(26-12)15-3-6-16(7-4-15)21(22,23)24/h3-11,13,25H,1-2H3.
What are the key properties of 5-[1-(1H-indol-6-yloxy)ethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
5-[1-(1H-indol-6-yloxy)ethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 402.44 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1H-indol-6-yloxy)ethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 23614515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).