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

C27H22FN3O3 — CID 118059699

IUPACmethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(Cc3ccccc3F)c3cc(-c4c(C)noc4C)cnc23)cc1
InChIInChI=1S/C27H22FN3O3/c1-16-25(17(2)34-30-16)21-12-24-26(29-13-21)22(18-8-10-19(11-9-18)27(32)33-3)15-31(24)14-20-6-4-5-7-23(20)28/h4-13,15H,14H2,1-3H3
InChIKeyPYXQJHXEGMOYKR-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.95
Rot. Bonds5

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

methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 118059699) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)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-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
PubChem CID118059699
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Namemethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(Cc3ccccc3F)c3cc(-c4c(C)noc4C)cnc23)cc1
InChIInChI=1S/C27H22FN3O3/c1-16-25(17(2)34-30-16)21-12-24-26(29-13-21)22(18-8-10-19(11-9-18)27(32)33-3)15-31(24)14-20-6-4-5-7-23(20)28/h4-13,15H,14H2,1-3H3
InChIKeyPYXQJHXEGMOYKR-UHFFFAOYSA-N
XLogP5.95
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-fluorophenyl)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-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 118059699) is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2cn(Cc3ccccc3F)c3cc(-c4c(C)noc4C)cnc23)cc1.
What is the InChIKey of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The InChIKey is PYXQJHXEGMOYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3/c1-16-25(17(2)34-30-16)21-12-24-26(29-13-21)22(18-8-10-19(11-9-18)27(32)33-3)15-31(24)14-20-6-4-5-7-23(20)28/h4-13,15H,14H2,1-3H3.
What are the key properties of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate has a molecular weight of 455.49 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 118059699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).