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

C27H18Cl2F3N3O3 — CID 67243824

IUPAC[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-2-yl-1,3-oxazol-5-yl)methanone
SMILESCCOc1ccc2c(c1)c(C(=O)c1cnc(-c3ccccn3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H18Cl2F3N3O3/c1-2-37-17-8-9-21-18(12-17)23(24(36)22-13-34-26(38-22)20-5-3-4-10-33-20)25(27(30,31)32)35(21)14-15-6-7-16(28)11-19(15)29/h3-13H,2,14H2,1H3
InChIKeyIGTJZROXTFJSCJ-UHFFFAOYSA-N
MW560.36 g/mol
LogP7.69
Rot. Bonds7

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

[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-2-yl-1,3-oxazol-5-yl)methanone (PubChem CID 67243824) has the molecular formula C27H18Cl2F3N3O3 and a molecular weight of 560.36 g/mol. Its IUPAC name is [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-2-yl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-2-yl-1,3-oxazol-5-yl)methanone
PubChem CID67243824
Molecular FormulaC27H18Cl2F3N3O3
Molecular Weight560.36 g/mol
Exact Mass559.07
IUPAC Name[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-2-yl-1,3-oxazol-5-yl)methanone
SMILESCCOc1ccc2c(c1)c(C(=O)c1cnc(-c3ccccn3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H18Cl2F3N3O3/c1-2-37-17-8-9-21-18(12-17)23(24(36)22-13-34-26(38-22)20-5-3-4-10-33-20)25(27(30,31)32)35(21)14-15-6-7-16(28)11-19(15)29/h3-13H,2,14H2,1H3
InChIKeyIGTJZROXTFJSCJ-UHFFFAOYSA-N
XLogP7.69
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.36
LogP ≤ 57.69
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-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-2-yl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-2-yl-1,3-oxazol-5-yl)methanone (CID 67243824) is [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-2-yl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-2-yl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-2-yl-1,3-oxazol-5-yl)methanone is CCOc1ccc2c(c1)c(C(=O)c1cnc(-c3ccccn3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1Cl.
What is the InChIKey of [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-2-yl-1,3-oxazol-5-yl)methanone?
The InChIKey is IGTJZROXTFJSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2F3N3O3/c1-2-37-17-8-9-21-18(12-17)23(24(36)22-13-34-26(38-22)20-5-3-4-10-33-20)25(27(30,31)32)35(21)14-15-6-7-16(28)11-19(15)29/h3-13H,2,14H2,1H3.
What are the key properties of [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-2-yl-1,3-oxazol-5-yl)methanone?
[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-2-yl-1,3-oxazol-5-yl)methanone has a molecular weight of 560.36 g/mol, XLogP of 7.69, 7 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-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyridin-2-yl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 67243824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).