1-(2-methyl-1H-indol-3-yl)-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethane-1,2-dione

C20H16F3N3O3 — CID 122251898

IUPAC1-(2-methyl-1H-indol-3-yl)-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethane-1,2-dione
SMILESCc1[nH]c2ccccc2c1C(=O)C(=O)N1CC(Oc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C20H16F3N3O3/c1-11-17(13-5-2-3-6-14(13)24-11)18(27)19(28)26-9-12(10-26)29-16-8-4-7-15(25-16)20(21,22)23/h2-8,12,24H,9-10H2,1H3
InChIKeyMKDVQHKHPHIMPE-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.36
Rot. Bonds4

About 1-(2-methyl-1H-indol-3-yl)-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethane-1,2-dione

1-(2-methyl-1H-indol-3-yl)-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethane-1,2-dione (PubChem CID 122251898) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethane-1,2-dione
PubChem CID122251898
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethane-1,2-dione
SMILESCc1[nH]c2ccccc2c1C(=O)C(=O)N1CC(Oc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C20H16F3N3O3/c1-11-17(13-5-2-3-6-14(13)24-11)18(27)19(28)26-9-12(10-26)29-16-8-4-7-15(25-16)20(21,22)23/h2-8,12,24H,9-10H2,1H3
InChIKeyMKDVQHKHPHIMPE-UHFFFAOYSA-N
XLogP3.36
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethane-1,2-dione (CID 122251898) is 1-(2-methyl-1H-indol-3-yl)-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethane-1,2-dione is Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CC(Oc2cccc(C(F)(F)F)n2)C1.
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethane-1,2-dione?
The InChIKey is MKDVQHKHPHIMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-11-17(13-5-2-3-6-14(13)24-11)18(27)19(28)26-9-12(10-26)29-16-8-4-7-15(25-16)20(21,22)23/h2-8,12,24H,9-10H2,1H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethane-1,2-dione?
1-(2-methyl-1H-indol-3-yl)-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethane-1,2-dione has a molecular weight of 403.36 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 122251898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).