methyl 4-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylbut-3-ynoate

C26H25N3O3 — CID 155195262

IUPACmethyl 4-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylbut-3-ynoate
SMILESCOC(=O)C(C)(C)C#Cc1cn(Cc2ccccc2)c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C26H25N3O3/c1-17-23(18(2)32-28-17)21-13-22-20(11-12-26(3,4)25(30)31-5)16-29(24(22)27-14-21)15-19-9-7-6-8-10-19/h6-10,13-14,16H,15H2,1-5H3
InChIKeyFMRUXUMMDMEKJO-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.91
Rot. Bonds4

About methyl 4-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylbut-3-ynoate

methyl 4-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylbut-3-ynoate (PubChem CID 155195262) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 4-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylbut-3-ynoate.

Molecular Properties

Compound Namemethyl 4-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylbut-3-ynoate
PubChem CID155195262
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Namemethyl 4-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylbut-3-ynoate
SMILESCOC(=O)C(C)(C)C#Cc1cn(Cc2ccccc2)c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C26H25N3O3/c1-17-23(18(2)32-28-17)21-13-22-20(11-12-26(3,4)25(30)31-5)16-29(24(22)27-14-21)15-19-9-7-6-8-10-19/h6-10,13-14,16H,15H2,1-5H3
InChIKeyFMRUXUMMDMEKJO-UHFFFAOYSA-N
XLogP4.91
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylbut-3-ynoate with MolForge

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Related Compounds

3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 159415791
4-(1-benzyl-3-isocyanopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole
CID 140721848
1-benzyl-3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-one
CID 90234436
4-(1-benzylpyrazolo[4,5-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole
CID 121375892
1-[[1-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[4,5-b]pyridin-2-yl]amino]-2-methylpropan-2-ol
CID 121375953
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid
CID 159533614
N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-2-phenylacetamide
CID 155597416
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid
CID 166784124
1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(6-methyl-3-pyridinyl)amino]pyridin-2-one
CID 90234904
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
CID 159665306
4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylic acid
CID 160526994
lithium;3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylimidazo[4,5-b]pyridin-1-yl]methyl]benzoic acid;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylimidazo[4,5-b]pyridin-1-yl]methyl]benzoate;hydroxide
CID 159553569

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylbut-3-ynoate?
The IUPAC name of methyl 4-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylbut-3-ynoate (CID 155195262) is methyl 4-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylbut-3-ynoate.
What is the SMILES notation for methyl 4-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylbut-3-ynoate?
The canonical SMILES for methyl 4-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylbut-3-ynoate is COC(=O)C(C)(C)C#Cc1cn(Cc2ccccc2)c2ncc(-c3c(C)noc3C)cc12.
What is the InChIKey of methyl 4-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylbut-3-ynoate?
The InChIKey is FMRUXUMMDMEKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-17-23(18(2)32-28-17)21-13-22-20(11-12-26(3,4)25(30)31-5)16-29(24(22)27-14-21)15-19-9-7-6-8-10-19/h6-10,13-14,16H,15H2,1-5H3.
What are the key properties of methyl 4-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylbut-3-ynoate?
methyl 4-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylbut-3-ynoate has a molecular weight of 427.50 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylbut-3-ynoate is sourced from PubChem (CID 155195262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).