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

C27H18Cl2F3N3O3 — CID 67244201

IUPAC[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone
SMILESCCOc1ccc2c(c1)c(C(=O)c1ncc(-c3cccnc3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H18Cl2F3N3O3/c1-2-37-18-7-8-21-19(11-18)23(24(36)26-34-13-22(38-26)15-4-3-9-33-12-15)25(27(30,31)32)35(21)14-16-5-6-17(28)10-20(16)29/h3-13H,2,14H2,1H3
InChIKeyRSFWJMGKPPNRPV-UHFFFAOYSA-N
MW560.36 g/mol
LogP7.69
Rot. Bonds7

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

[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone (PubChem CID 67244201) 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]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone.

Molecular Properties

Compound Name[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone
PubChem CID67244201
Molecular FormulaC27H18Cl2F3N3O3
Molecular Weight560.36 g/mol
Exact Mass559.07
IUPAC Name[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone
SMILESCCOc1ccc2c(c1)c(C(=O)c1ncc(-c3cccnc3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H18Cl2F3N3O3/c1-2-37-18-7-8-21-19(11-18)23(24(36)26-34-13-22(38-26)15-4-3-9-33-12-15)25(27(30,31)32)35(21)14-16-5-6-17(28)10-20(16)29/h3-13H,2,14H2,1H3
InChIKeyRSFWJMGKPPNRPV-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]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone?
The IUPAC name of [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone (CID 67244201) is [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone.
What is the SMILES notation for [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone?
The canonical SMILES for [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone is CCOc1ccc2c(c1)c(C(=O)c1ncc(-c3cccnc3)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]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone?
The InChIKey is RSFWJMGKPPNRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2F3N3O3/c1-2-37-18-7-8-21-19(11-18)23(24(36)26-34-13-22(38-26)15-4-3-9-33-12-15)25(27(30,31)32)35(21)14-16-5-6-17(28)10-20(16)29/h3-13H,2,14H2,1H3.
What are the key properties of [1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone?
[1-[(2,4-dichlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-3-yl-1,3-oxazol-2-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]-(5-pyridin-3-yl-1,3-oxazol-2-yl)methanone is sourced from PubChem (CID 67244201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).