methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate

C27H24N4O4 — CID 118059572

IUPACmethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(-c2cn(Cc3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1OC
InChIInChI=1S/C27H24N4O4/c1-16-25(17(2)35-30-16)19-11-23-26(29-13-19)22(15-31(23)14-20-7-5-6-10-28-20)18-8-9-21(27(32)34-4)24(12-18)33-3/h5-13,15H,14H2,1-4H3
InChIKeyLFEXWFJQLUUVHO-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.21
Rot. Bonds6

About methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate

methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate (PubChem CID 118059572) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate
PubChem CID118059572
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Namemethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(-c2cn(Cc3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1OC
InChIInChI=1S/C27H24N4O4/c1-16-25(17(2)35-30-16)19-11-23-26(29-13-19)22(15-31(23)14-20-7-5-6-10-28-20)18-8-9-21(27(32)34-4)24(12-18)33-3/h5-13,15H,14H2,1-4H3
InChIKeyLFEXWFJQLUUVHO-UHFFFAOYSA-N
XLogP5.21
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate (CID 118059572) is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate is COC(=O)c1ccc(-c2cn(Cc3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1OC.
What is the InChIKey of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate?
The InChIKey is LFEXWFJQLUUVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-16-25(17(2)35-30-16)19-11-23-26(29-13-19)22(15-31(23)14-20-7-5-6-10-28-20)18-8-9-21(27(32)34-4)24(12-18)33-3/h5-13,15H,14H2,1-4H3.
What are the key properties of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate?
methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate has a molecular weight of 468.51 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate is sourced from PubChem (CID 118059572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).