3-[[3-methoxy-4-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine

C22H17F3N2O2 — CID 58086165

IUPAC3-[[3-methoxy-4-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cc2c[nH]c3ncccc23)ccc1OCc1c(F)cc(F)cc1F
InChIInChI=1S/C22H17F3N2O2/c1-28-21-8-13(7-14-11-27-22-16(14)3-2-6-26-22)4-5-20(21)29-12-17-18(24)9-15(23)10-19(17)25/h2-6,8-11H,7,12H2,1H3,(H,26,27)
InChIKeyFBOWPTVCUPGFSI-UHFFFAOYSA-N
MW398.38 g/mol
LogP5.16
Rot. Bonds6

About 3-[[3-methoxy-4-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine

3-[[3-methoxy-4-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58086165) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is 3-[[3-methoxy-4-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[3-methoxy-4-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58086165
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name3-[[3-methoxy-4-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cc2c[nH]c3ncccc23)ccc1OCc1c(F)cc(F)cc1F
InChIInChI=1S/C22H17F3N2O2/c1-28-21-8-13(7-14-11-27-22-16(14)3-2-6-26-22)4-5-20(21)29-12-17-18(24)9-15(23)10-19(17)25/h2-6,8-11H,7,12H2,1H3,(H,26,27)
InChIKeyFBOWPTVCUPGFSI-UHFFFAOYSA-N
XLogP5.16
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[3-methoxy-4-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 58086165) is 3-[[3-methoxy-4-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[3-methoxy-4-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[3-methoxy-4-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(Cc2c[nH]c3ncccc23)ccc1OCc1c(F)cc(F)cc1F.
What is the InChIKey of 3-[[3-methoxy-4-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is FBOWPTVCUPGFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c1-28-21-8-13(7-14-11-27-22-16(14)3-2-6-26-22)4-5-20(21)29-12-17-18(24)9-15(23)10-19(17)25/h2-6,8-11H,7,12H2,1H3,(H,26,27).
What are the key properties of 3-[[3-methoxy-4-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
3-[[3-methoxy-4-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 398.38 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58086165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).