3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine

C18H19IN4 — CID 138754280

IUPAC3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(I)c4c3)cc2)CC1
InChIInChI=1S/C18H19IN4/c1-22-6-8-23(9-7-22)15-4-2-13(3-5-15)14-10-16-17(19)12-21-18(16)20-11-14/h2-5,10-12H,6-9H2,1H3,(H,20,21)
InChIKeyWTIHGSOBJGNILW-UHFFFAOYSA-N
MW418.28 g/mol
LogP3.59
Rot. Bonds2

About 3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine

3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 138754280) has the molecular formula C18H19IN4 and a molecular weight of 418.28 g/mol. Its IUPAC name is 3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID138754280
Molecular FormulaC18H19IN4
Molecular Weight418.28 g/mol
Exact Mass418.07
IUPAC Name3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(I)c4c3)cc2)CC1
InChIInChI=1S/C18H19IN4/c1-22-6-8-23(9-7-22)15-4-2-13(3-5-15)14-10-16-17(19)12-21-18(16)20-11-14/h2-5,10-12H,6-9H2,1H3,(H,20,21)
InChIKeyWTIHGSOBJGNILW-UHFFFAOYSA-N
XLogP3.59
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274386
2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole
CID 146274463
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone
CID 146274420
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide
CID 146274727
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 146274494
3,5-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
CID 175584716
N-methyl-N'-[[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]ethane-1,2-diamine
CID 146274984
N,N-dimethyl-2-[[5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]oxy]ethanamine
CID 146274717
3-bromo-2-chloro-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 146272522
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 146274528
N,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide
CID 155777489

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 138754280) is 3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine is CN1CCN(c2ccc(-c3cnc4[nH]cc(I)c4c3)cc2)CC1.
What is the InChIKey of 3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is WTIHGSOBJGNILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN4/c1-22-6-8-23(9-7-22)15-4-2-13(3-5-15)14-10-16-17(19)12-21-18(16)20-11-14/h2-5,10-12H,6-9H2,1H3,(H,20,21).
What are the key properties of 3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 418.28 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 138754280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).