2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

C18H17N5 — CID 131704449

IUPAC2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESN#Cc1ccnc2[nH]c(-c3ccc(N4CCNCC4)cc3)cc12
InChIInChI=1S/C18H17N5/c19-12-14-5-6-21-18-16(14)11-17(22-18)13-1-3-15(4-2-13)23-9-7-20-8-10-23/h1-6,11,20H,7-10H2,(H,21,22)
InChIKeyNVTWXXPKCOGVMK-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.51
Rot. Bonds2

About 2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 131704449) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
PubChem CID131704449
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC Name2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESN#Cc1ccnc2[nH]c(-c3ccc(N4CCNCC4)cc3)cc12
InChIInChI=1S/C18H17N5/c19-12-14-5-6-21-18-16(14)11-17(22-18)13-1-3-15(4-2-13)23-9-7-20-8-10-23/h1-6,11,20H,7-10H2,(H,21,22)
InChIKeyNVTWXXPKCOGVMK-UHFFFAOYSA-N
XLogP2.51
TPSA67.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The IUPAC name of 2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 131704449) is 2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.
What is the SMILES notation for 2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The canonical SMILES for 2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is N#Cc1ccnc2[nH]c(-c3ccc(N4CCNCC4)cc3)cc12.
What is the InChIKey of 2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The InChIKey is NVTWXXPKCOGVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5/c19-12-14-5-6-21-18-16(14)11-17(22-18)13-1-3-15(4-2-13)23-9-7-20-8-10-23/h1-6,11,20H,7-10H2,(H,21,22).
What are the key properties of 2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 303.37 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 131704449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).