[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone

C29H22F3N3O2 — CID 58396514

IUPAC[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone
SMILESCCc1cc(-c2cccnc2Oc2cc(C(=O)n3ccc4ccc(C(F)(F)F)cc43)ccc2C)ccn1
InChIInChI=1S/C29H22F3N3O2/c1-3-23-15-20(10-13-33-23)24-5-4-12-34-27(24)37-26-16-21(7-6-18(26)2)28(36)35-14-11-19-8-9-22(17-25(19)35)29(30,31)32/h4-17H,3H2,1-2H3
InChIKeyFZFZANTZLBKVGT-UHFFFAOYSA-N
MW501.51 g/mol
LogP7.47
Rot. Bonds5

About [3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone

[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone (PubChem CID 58396514) has the molecular formula C29H22F3N3O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is [3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone.

Molecular Properties

Compound Name[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone
PubChem CID58396514
Molecular FormulaC29H22F3N3O2
Molecular Weight501.51 g/mol
Exact Mass501.17
IUPAC Name[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone
SMILESCCc1cc(-c2cccnc2Oc2cc(C(=O)n3ccc4ccc(C(F)(F)F)cc43)ccc2C)ccn1
InChIInChI=1S/C29H22F3N3O2/c1-3-23-15-20(10-13-33-23)24-5-4-12-34-27(24)37-26-16-21(7-6-18(26)2)28(36)35-14-11-19-8-9-22(17-25(19)35)29(30,31)32/h4-17H,3H2,1-2H3
InChIKeyFZFZANTZLBKVGT-UHFFFAOYSA-N
XLogP7.47
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone?
The IUPAC name of [3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone (CID 58396514) is [3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone.
What is the SMILES notation for [3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone?
The canonical SMILES for [3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone is CCc1cc(-c2cccnc2Oc2cc(C(=O)n3ccc4ccc(C(F)(F)F)cc43)ccc2C)ccn1.
What is the InChIKey of [3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone?
The InChIKey is FZFZANTZLBKVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O2/c1-3-23-15-20(10-13-33-23)24-5-4-12-34-27(24)37-26-16-21(7-6-18(26)2)28(36)35-14-11-19-8-9-22(17-25(19)35)29(30,31)32/h4-17H,3H2,1-2H3.
What are the key properties of [3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone?
[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone has a molecular weight of 501.51 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone is sourced from PubChem (CID 58396514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).