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

C23H19F3N2O2 — CID 58086755

IUPAC3-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cc2c[nH]c3ncccc23)ccc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H19F3N2O2/c1-29-21-12-16(11-17-13-28-22-19(17)3-2-10-27-22)6-9-20(21)30-14-15-4-7-18(8-5-15)23(24,25)26/h2-10,12-13H,11,14H2,1H3,(H,27,28)
InChIKeyZDRNMLAMTPDRIS-UHFFFAOYSA-N
MW412.41 g/mol
LogP5.76
Rot. Bonds6

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

3-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58086755) has the molecular formula C23H19F3N2O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is 3-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58086755
Molecular FormulaC23H19F3N2O2
Molecular Weight412.41 g/mol
Exact Mass412.14
IUPAC Name3-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cc2c[nH]c3ncccc23)ccc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H19F3N2O2/c1-29-21-12-16(11-17-13-28-22-19(17)3-2-10-27-22)6-9-20(21)30-14-15-4-7-18(8-5-15)23(24,25)26/h2-10,12-13H,11,14H2,1H3,(H,27,28)
InChIKeyZDRNMLAMTPDRIS-UHFFFAOYSA-N
XLogP5.76
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.41
LogP ≤ 55.76
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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 58086755) is 3-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(Cc2c[nH]c3ncccc23)ccc1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ZDRNMLAMTPDRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2/c1-29-21-12-16(11-17-13-28-22-19(17)3-2-10-27-22)6-9-20(21)30-14-15-4-7-18(8-5-15)23(24,25)26/h2-10,12-13H,11,14H2,1H3,(H,27,28).
What are the key properties of 3-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
3-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 412.41 g/mol, XLogP of 5.76, 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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58086755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).