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

C18H22Cl3IN4 — CID 11957592

IUPAC3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;trihydrochloride
SMILESCl.Cl.Cl.Ic1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIInChI=1S/C18H19IN4.3ClH/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);3*1H
InChIKeyYOURSPNOEWYAKO-UHFFFAOYSA-N
MW527.67 g/mol
LogP4.76
Rot. Bonds3

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

3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;trihydrochloride (PubChem CID 11957592) has the molecular formula C18H22Cl3IN4 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;trihydrochloride.

Molecular Properties

Compound Name3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;trihydrochloride
PubChem CID11957592
Molecular FormulaC18H22Cl3IN4
Molecular Weight527.67 g/mol
Exact Mass526.00
IUPAC Name3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;trihydrochloride
SMILESCl.Cl.Cl.Ic1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIInChI=1S/C18H19IN4.3ClH/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);3*1H
InChIKeyYOURSPNOEWYAKO-UHFFFAOYSA-N
XLogP4.76
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.76
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

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Rolodine
CID 5359646
4-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-amine
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5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
3-[[4-(4-iodophenyl)-1-piperazinyl]methyl]-1H-Pyrrolo[2,3-b]pyridine
CID 6603897
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6-Chloro-N-Cyclohexyl-4-(1h-Pyrrolo[2,3-B]pyridin-3-Yl)pyridin-2-Amine
CID 49843482
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CID 126537450
5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;trihydrochloride?
The IUPAC name of 3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;trihydrochloride (CID 11957592) is 3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;trihydrochloride.
What is the SMILES notation for 3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;trihydrochloride?
The canonical SMILES for 3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;trihydrochloride is Cl.Cl.Cl.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;trihydrochloride?
The InChIKey is YOURSPNOEWYAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN4.3ClH/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);3*1H.
What are the key properties of 3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;trihydrochloride?
3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;trihydrochloride has a molecular weight of 527.67 g/mol, XLogP of 4.76, 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;trihydrochloride is sourced from PubChem (CID 11957592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).