5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine

C20H17Cl2N3OS — CID 58442130

IUPAC5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(CCc2cc(Cl)c(Cc3c[nH]c4ncc(Cl)cc34)s2)cn1
InChIInChI=1S/C20H17Cl2N3OS/c1-26-19-5-3-12(9-23-19)2-4-15-8-17(22)18(27-15)6-13-10-24-20-16(13)7-14(21)11-25-20/h3,5,7-11H,2,4,6H2,1H3,(H,24,25)
InChIKeySHUXCEKPIFORFX-UHFFFAOYSA-N
MW418.35 g/mol
LogP5.71
Rot. Bonds6

About 5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine

5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58442130) has the molecular formula C20H17Cl2N3OS and a molecular weight of 418.35 g/mol. Its IUPAC name is 5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58442130
Molecular FormulaC20H17Cl2N3OS
Molecular Weight418.35 g/mol
Exact Mass417.05
IUPAC Name5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(CCc2cc(Cl)c(Cc3c[nH]c4ncc(Cl)cc34)s2)cn1
InChIInChI=1S/C20H17Cl2N3OS/c1-26-19-5-3-12(9-23-19)2-4-15-8-17(22)18(27-15)6-13-10-24-20-16(13)7-14(21)11-25-20/h3,5,7-11H,2,4,6H2,1H3,(H,24,25)
InChIKeySHUXCEKPIFORFX-UHFFFAOYSA-N
XLogP5.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.35
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442210
5-chloro-3-[[2-[2-(4-methoxyphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442231
3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
CID 58259158
5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58338437
3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 58259041
5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-1,3-thiazol-2-amine
CID 58259007
4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)-1,3-thiazol-2-amine
CID 141359886
N-[3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide
CID 58259315
5-chloro-3-[[2-(2-pyridin-3-ylethyl)pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442139
N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
CID 25152109
5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine
CID 54589335
5-chloro-3-[[2-[2-(3-methylphenyl)ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58258945

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 58442130) is 5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine is COc1ccc(CCc2cc(Cl)c(Cc3c[nH]c4ncc(Cl)cc34)s2)cn1.
What is the InChIKey of 5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is SHUXCEKPIFORFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3OS/c1-26-19-5-3-12(9-23-19)2-4-15-8-17(22)18(27-15)6-13-10-24-20-16(13)7-14(21)11-25-20/h3,5,7-11H,2,4,6H2,1H3,(H,24,25).
What are the key properties of 5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 418.35 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58442130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).