3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine

C18H19IN4 — CID 6603897

IUPAC3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESIc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIInChI=1S/C18H19IN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)
InChIKeyOOEUHRGMLFVKQO-UHFFFAOYSA-N
MW418.28 g/mol
LogP3.49
Rot. Bonds3

About 3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine

3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 6603897) has the molecular formula C18H19IN4 and a molecular weight of 418.28 g/mol. Its IUPAC name is 3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID6603897
Molecular FormulaC18H19IN4
Molecular Weight418.28 g/mol
Exact Mass418.07
IUPAC Name3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESIc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIInChI=1S/C18H19IN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)
InChIKeyOOEUHRGMLFVKQO-UHFFFAOYSA-N
XLogP3.49
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 53.49
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

L-745870
CID 5311200
6-(4-((4-Ethyl-1-piperazinyl)methyl)phenyl)-N-((1R)-1-phenylethyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 10297043
1H-Pyrrolo(2,3-b)pyridine
CID 9222
2-(pyridin-3-yl)-1H-1,3-benzodiazole
CID 247635
2-((4-pyridin-2-ylpiperazine-1-yl)methyl)-1H-benzimidazole
CID 5025739
Rolodine
CID 5359646
4-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-amine
CID 17751819
5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
(S)-N-(3-bromophenyl)-N'-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
CID 44477445
3-(4-(Piperidin-1-ylmethyl)phenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
CID 44545757
6-Chloro-N-Cyclohexyl-4-(1h-Pyrrolo[2,3-B]pyridin-3-Yl)pyridin-2-Amine
CID 49843482
N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 126537450

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 6603897) is 3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine is Ic1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1.
What is the InChIKey of 3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is OOEUHRGMLFVKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21).
What are the key properties of 3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 418.28 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 6603897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).