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

C21H15Cl3N2O — CID 58086582

IUPAC3-[[2,6-dichloro-3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESClc1ccc(COc2ccc(Cl)c(Cc3c[nH]c4ncccc34)c2Cl)cc1
InChIInChI=1S/C21H15Cl3N2O/c22-15-5-3-13(4-6-15)12-27-19-8-7-18(23)17(20(19)24)10-14-11-26-21-16(14)2-1-9-25-21/h1-9,11H,10,12H2,(H,25,26)
InChIKeyZWHQRSMZQYAQDJ-UHFFFAOYSA-N
MW417.72 g/mol
LogP6.69
Rot. Bonds5

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

3-[[2,6-dichloro-3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58086582) has the molecular formula C21H15Cl3N2O and a molecular weight of 417.72 g/mol. Its IUPAC name is 3-[[2,6-dichloro-3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[2,6-dichloro-3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58086582
Molecular FormulaC21H15Cl3N2O
Molecular Weight417.72 g/mol
Exact Mass416.02
IUPAC Name3-[[2,6-dichloro-3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESClc1ccc(COc2ccc(Cl)c(Cc3c[nH]c4ncccc34)c2Cl)cc1
InChIInChI=1S/C21H15Cl3N2O/c22-15-5-3-13(4-6-15)12-27-19-8-7-18(23)17(20(19)24)10-14-11-26-21-16(14)2-1-9-25-21/h1-9,11H,10,12H2,(H,25,26)
InChIKeyZWHQRSMZQYAQDJ-UHFFFAOYSA-N
XLogP6.69
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.72
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dichloro-3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[2,6-dichloro-3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 58086582) is 3-[[2,6-dichloro-3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[2,6-dichloro-3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[2,6-dichloro-3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is Clc1ccc(COc2ccc(Cl)c(Cc3c[nH]c4ncccc34)c2Cl)cc1.
What is the InChIKey of 3-[[2,6-dichloro-3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ZWHQRSMZQYAQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3N2O/c22-15-5-3-13(4-6-15)12-27-19-8-7-18(23)17(20(19)24)10-14-11-26-21-16(14)2-1-9-25-21/h1-9,11H,10,12H2,(H,25,26).
What are the key properties of 3-[[2,6-dichloro-3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
3-[[2,6-dichloro-3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 417.72 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-dichloro-3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58086582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).