1-[3-(4-chloro-5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]piperazin-2-one

C17H14ClIN4O — CID 171482290

IUPAC1-[3-(4-chloro-5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]piperazin-2-one
SMILESO=C1CNCCN1c1cccc(-c2c[nH]c3ncc(I)c(Cl)c23)c1
InChIInChI=1S/C17H14ClIN4O/c18-16-13(19)8-22-17-15(16)12(7-21-17)10-2-1-3-11(6-10)23-5-4-20-9-14(23)24/h1-3,6-8,20H,4-5,9H2,(H,21,22)
InChIKeyIWYRATZRFFTVMZ-UHFFFAOYSA-N
MW452.68 g/mol
LogP3.42
Rot. Bonds2

About 1-[3-(4-chloro-5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]piperazin-2-one

1-[3-(4-chloro-5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]piperazin-2-one (PubChem CID 171482290) has the molecular formula C17H14ClIN4O and a molecular weight of 452.68 g/mol. Its IUPAC name is 1-[3-(4-chloro-5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]piperazin-2-one.

Molecular Properties

Compound Name1-[3-(4-chloro-5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]piperazin-2-one
PubChem CID171482290
Molecular FormulaC17H14ClIN4O
Molecular Weight452.68 g/mol
Exact Mass451.99
IUPAC Name1-[3-(4-chloro-5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]piperazin-2-one
SMILESO=C1CNCCN1c1cccc(-c2c[nH]c3ncc(I)c(Cl)c23)c1
InChIInChI=1S/C17H14ClIN4O/c18-16-13(19)8-22-17-15(16)12(7-21-17)10-2-1-3-11(6-10)23-5-4-20-9-14(23)24/h1-3,6-8,20H,4-5,9H2,(H,21,22)
InChIKeyIWYRATZRFFTVMZ-UHFFFAOYSA-N
XLogP3.42
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]piperazin-2-one?
The IUPAC name of 1-[3-(4-chloro-5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]piperazin-2-one (CID 171482290) is 1-[3-(4-chloro-5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]piperazin-2-one.
What is the SMILES notation for 1-[3-(4-chloro-5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]piperazin-2-one?
The canonical SMILES for 1-[3-(4-chloro-5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]piperazin-2-one is O=C1CNCCN1c1cccc(-c2c[nH]c3ncc(I)c(Cl)c23)c1.
What is the InChIKey of 1-[3-(4-chloro-5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]piperazin-2-one?
The InChIKey is IWYRATZRFFTVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClIN4O/c18-16-13(19)8-22-17-15(16)12(7-21-17)10-2-1-3-11(6-10)23-5-4-20-9-14(23)24/h1-3,6-8,20H,4-5,9H2,(H,21,22).
What are the key properties of 1-[3-(4-chloro-5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]piperazin-2-one?
1-[3-(4-chloro-5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]piperazin-2-one has a molecular weight of 452.68 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]piperazin-2-one is sourced from PubChem (CID 171482290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).