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

C28H25N3O4 — CID 118059521

IUPACmethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(Cc3ccccc3OC)c3cc(-c4c(C)noc4C)cnc23)cc1
InChIInChI=1S/C28H25N3O4/c1-17-26(18(2)35-30-17)22-13-24-27(29-14-22)23(19-9-11-20(12-10-19)28(32)34-4)16-31(24)15-21-7-5-6-8-25(21)33-3/h5-14,16H,15H2,1-4H3
InChIKeySMFHNIWJOGGHJW-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.82
Rot. Bonds6

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

methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 118059521) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
PubChem CID118059521
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Namemethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(Cc3ccccc3OC)c3cc(-c4c(C)noc4C)cnc23)cc1
InChIInChI=1S/C28H25N3O4/c1-17-26(18(2)35-30-17)22-13-24-27(29-14-22)23(19-9-11-20(12-10-19)28(32)34-4)16-31(24)15-21-7-5-6-8-25(21)33-3/h5-14,16H,15H2,1-4H3
InChIKeySMFHNIWJOGGHJW-UHFFFAOYSA-N
XLogP5.82
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The IUPAC name of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 118059521) is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The canonical SMILES for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2cn(Cc3ccccc3OC)c3cc(-c4c(C)noc4C)cnc23)cc1.
What is the InChIKey of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The InChIKey is SMFHNIWJOGGHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-17-26(18(2)35-30-17)22-13-24-27(29-14-22)23(19-9-11-20(12-10-19)28(32)34-4)16-31(24)15-21-7-5-6-8-25(21)33-3/h5-14,16H,15H2,1-4H3.
What are the key properties of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate has a molecular weight of 467.53 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 118059521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).