[1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone

C26H16Cl2F3N3O3 — CID 67243020

IUPAC[1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone
SMILESCOc1ccc2c(c1)c(C(=O)c1ncc(-c3ccccn3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H16Cl2F3N3O3/c1-36-16-7-8-20-17(11-16)22(23(35)25-33-12-21(37-25)19-4-2-3-9-32-19)24(26(29,30)31)34(20)13-14-5-6-15(27)10-18(14)28/h2-12H,13H2,1H3
InChIKeyPUPTVYYNVAGSHL-UHFFFAOYSA-N
MW546.33 g/mol
LogP7.30
Rot. Bonds6

About [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone

[1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone (PubChem CID 67243020) has the molecular formula C26H16Cl2F3N3O3 and a molecular weight of 546.33 g/mol. Its IUPAC name is [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone.

Molecular Properties

Compound Name[1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone
PubChem CID67243020
Molecular FormulaC26H16Cl2F3N3O3
Molecular Weight546.33 g/mol
Exact Mass545.05
IUPAC Name[1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone
SMILESCOc1ccc2c(c1)c(C(=O)c1ncc(-c3ccccn3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H16Cl2F3N3O3/c1-36-16-7-8-20-17(11-16)22(23(35)25-33-12-21(37-25)19-4-2-3-9-32-19)24(26(29,30)31)34(20)13-14-5-6-15(27)10-18(14)28/h2-12H,13H2,1H3
InChIKeyPUPTVYYNVAGSHL-UHFFFAOYSA-N
XLogP7.30
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.33
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone?
The IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone (CID 67243020) is [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone.
What is the SMILES notation for [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone?
The canonical SMILES for [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone is COc1ccc2c(c1)c(C(=O)c1ncc(-c3ccccn3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1Cl.
What is the InChIKey of [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone?
The InChIKey is PUPTVYYNVAGSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2F3N3O3/c1-36-16-7-8-20-17(11-16)22(23(35)25-33-12-21(37-25)19-4-2-3-9-32-19)24(26(29,30)31)34(20)13-14-5-6-15(27)10-18(14)28/h2-12H,13H2,1H3.
What are the key properties of [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone?
[1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone has a molecular weight of 546.33 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,4-dichlorophenyl)methyl]-5-methoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone is sourced from PubChem (CID 67243020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).