3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-5-[2-[2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]ethyl]-1H-pyrrolo[2,3-b]pyridine

C36H24ClFN4OS2 — CID 134443577

IUPAC3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-5-[2-[2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]ethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESFc1cc(Cl)ccc1-c1c[nH]c2ncc(CCOc3ccccc3-c3c[nH]c4nccc(-c5ccsc5)c34)c(-c3ccsc3)c12
InChIInChI=1S/C36H24ClFN4OS2/c37-24-5-6-26(30(38)15-24)28-17-42-36-34(28)32(23-10-14-45-20-23)21(16-40-36)8-12-43-31-4-2-1-3-27(31)29-18-41-35-33(29)25(7-11-39-35)22-9-13-44-19-22/h1-7,9-11,13-20H,8,12H2,(H,39,41)(H,40,42)
InChIKeyDATXUEIOCMNNMA-UHFFFAOYSA-N
MW647.20 g/mol
LogP10.64
Rot. Bonds8

About 3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-5-[2-[2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]ethyl]-1H-pyrrolo[2,3-b]pyridine

3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-5-[2-[2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]ethyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 134443577) has the molecular formula C36H24ClFN4OS2 and a molecular weight of 647.20 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-5-[2-[2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]ethyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-5-[2-[2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]ethyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID134443577
Molecular FormulaC36H24ClFN4OS2
Molecular Weight647.20 g/mol
Exact Mass646.11
IUPAC Name3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-5-[2-[2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]ethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESFc1cc(Cl)ccc1-c1c[nH]c2ncc(CCOc3ccccc3-c3c[nH]c4nccc(-c5ccsc5)c34)c(-c3ccsc3)c12
InChIInChI=1S/C36H24ClFN4OS2/c37-24-5-6-26(30(38)15-24)28-17-42-36-34(28)32(23-10-14-45-20-23)21(16-40-36)8-12-43-31-4-2-1-3-27(31)29-18-41-35-33(29)25(7-11-39-35)22-9-13-44-19-22/h1-7,9-11,13-20H,8,12H2,(H,39,41)(H,40,42)
InChIKeyDATXUEIOCMNNMA-UHFFFAOYSA-N
XLogP10.64
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.20
LogP ≤ 510.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-5-[2-[2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]ethyl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-5-[2-[2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]ethyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-5-[2-[2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]ethyl]-1H-pyrrolo[2,3-b]pyridine (CID 134443577) is 3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-5-[2-[2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]ethyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-5-[2-[2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]ethyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-5-[2-[2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]ethyl]-1H-pyrrolo[2,3-b]pyridine is Fc1cc(Cl)ccc1-c1c[nH]c2ncc(CCOc3ccccc3-c3c[nH]c4nccc(-c5ccsc5)c34)c(-c3ccsc3)c12.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-5-[2-[2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]ethyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is DATXUEIOCMNNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24ClFN4OS2/c37-24-5-6-26(30(38)15-24)28-17-42-36-34(28)32(23-10-14-45-20-23)21(16-40-36)8-12-43-31-4-2-1-3-27(31)29-18-41-35-33(29)25(7-11-39-35)22-9-13-44-19-22/h1-7,9-11,13-20H,8,12H2,(H,39,41)(H,40,42).
What are the key properties of 3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-5-[2-[2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]ethyl]-1H-pyrrolo[2,3-b]pyridine?
3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-5-[2-[2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]ethyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 647.20 g/mol, XLogP of 10.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-5-[2-[2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]ethyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 134443577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).