3-[[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine

C17H13Cl2F3N2O2 — CID 24954127

IUPAC3-[[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cnc2[nH]cc(Cc3c(Cl)ccc(OCC(F)(F)F)c3Cl)c2c1
InChIInChI=1S/C17H13Cl2F3N2O2/c1-25-10-5-11-9(6-23-16(11)24-7-10)4-12-13(18)2-3-14(15(12)19)26-8-17(20,21)22/h2-3,5-7H,4,8H2,1H3,(H,23,24)
InChIKeyOTJOKDOUGHPJQS-UHFFFAOYSA-N
MW405.20 g/mol
LogP5.41
Rot. Bonds5

About 3-[[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine

3-[[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine (PubChem CID 24954127) has the molecular formula C17H13Cl2F3N2O2 and a molecular weight of 405.20 g/mol. Its IUPAC name is 3-[[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
PubChem CID24954127
Molecular FormulaC17H13Cl2F3N2O2
Molecular Weight405.20 g/mol
Exact Mass404.03
IUPAC Name3-[[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cnc2[nH]cc(Cc3c(Cl)ccc(OCC(F)(F)F)c3Cl)c2c1
InChIInChI=1S/C17H13Cl2F3N2O2/c1-25-10-5-11-9(6-23-16(11)24-7-10)4-12-13(18)2-3-14(15(12)19)26-8-17(20,21)22/h2-3,5-7H,4,8H2,1H3,(H,23,24)
InChIKeyOTJOKDOUGHPJQS-UHFFFAOYSA-N
XLogP5.41
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.20
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine (CID 24954127) is 3-[[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine is COc1cnc2[nH]cc(Cc3c(Cl)ccc(OCC(F)(F)F)c3Cl)c2c1.
What is the InChIKey of 3-[[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is OTJOKDOUGHPJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2O2/c1-25-10-5-11-9(6-23-16(11)24-7-10)4-12-13(18)2-3-14(15(12)19)26-8-17(20,21)22/h2-3,5-7H,4,8H2,1H3,(H,23,24).
What are the key properties of 3-[[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
3-[[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 405.20 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-dichloro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 24954127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).