methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C24H26ClF3N2O3 — CID 90374572

IUPACmethyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2C(F)(F)F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClF3N2O3/c1-12-14(3)30(24(26,27)28)21-17(12)19(15-8-10-16(25)11-9-15)18(13(2)29-21)20(22(31)32-7)33-23(4,5)6/h8-11,20H,1-7H3
InChIKeyGUVWBNNFMAXOLZ-UHFFFAOYSA-N
MW482.93 g/mol
LogP6.79
Rot. Bonds4

About methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90374572) has the molecular formula C24H26ClF3N2O3 and a molecular weight of 482.93 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID90374572
Molecular FormulaC24H26ClF3N2O3
Molecular Weight482.93 g/mol
Exact Mass482.16
IUPAC Namemethyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2C(F)(F)F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClF3N2O3/c1-12-14(3)30(24(26,27)28)21-17(12)19(15-8-10-16(25)11-9-15)18(13(2)29-21)20(22(31)32-7)33-23(4,5)6/h8-11,20H,1-7H3
InChIKeyGUVWBNNFMAXOLZ-UHFFFAOYSA-N
XLogP6.79
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.93
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90374572) is methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2C(F)(F)F)c1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is GUVWBNNFMAXOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N2O3/c1-12-14(3)30(24(26,27)28)21-17(12)19(15-8-10-16(25)11-9-15)18(13(2)29-21)20(22(31)32-7)33-23(4,5)6/h8-11,20H,1-7H3.
What are the key properties of methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 482.93 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90374572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).