1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine

C26H23FN4O — CID 42633313

IUPAC1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCOc1cc(-c2cn(C(C)c3ccc(F)cc3)c3ncccc23)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H23FN4O/c1-17-14-30(16-29-17)24-11-8-20(13-25(24)32-3)23-15-31(26-22(23)5-4-12-28-26)18(2)19-6-9-21(27)10-7-19/h4-16,18H,1-3H3
InChIKeyNSMLIPVBZBMBGZ-UHFFFAOYSA-N
MW426.50 g/mol
LogP5.95
Rot. Bonds5

About 1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine

1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 42633313) has the molecular formula C26H23FN4O and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine
PubChem CID42633313
Molecular FormulaC26H23FN4O
Molecular Weight426.50 g/mol
Exact Mass426.19
IUPAC Name1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCOc1cc(-c2cn(C(C)c3ccc(F)cc3)c3ncccc23)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H23FN4O/c1-17-14-30(16-29-17)24-11-8-20(13-25(24)32-3)23-15-31(26-22(23)5-4-12-28-26)18(2)19-6-9-21(27)10-7-19/h4-16,18H,1-3H3
InChIKeyNSMLIPVBZBMBGZ-UHFFFAOYSA-N
XLogP5.95
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine (CID 42633313) is 1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine is COc1cc(-c2cn(C(C)c3ccc(F)cc3)c3ncccc23)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is NSMLIPVBZBMBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O/c1-17-14-30(16-29-17)24-11-8-20(13-25(24)32-3)23-15-31(26-22(23)5-4-12-28-26)18(2)19-6-9-21(27)10-7-19/h4-16,18H,1-3H3.
What are the key properties of 1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine?
1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 426.50 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 42633313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).