3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C25H22ClN5 — CID 67257542

IUPAC3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCn1c(-c2ccc(N3CCNCC3)cc2)c(-c2cccc(C#N)c2)c2c(Cl)ccnc21
InChIInChI=1S/C25H22ClN5/c1-30-24(18-5-7-20(8-6-18)31-13-11-28-12-14-31)22(19-4-2-3-17(15-19)16-27)23-21(26)9-10-29-25(23)30/h2-10,15,28H,11-14H2,1H3
InChIKeyUOXAKYFJMWHYGQ-UHFFFAOYSA-N
MW427.94 g/mol
LogP4.84
Rot. Bonds3

About 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 67257542) has the molecular formula C25H22ClN5 and a molecular weight of 427.94 g/mol. Its IUPAC name is 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID67257542
Molecular FormulaC25H22ClN5
Molecular Weight427.94 g/mol
Exact Mass427.16
IUPAC Name3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCn1c(-c2ccc(N3CCNCC3)cc2)c(-c2cccc(C#N)c2)c2c(Cl)ccnc21
InChIInChI=1S/C25H22ClN5/c1-30-24(18-5-7-20(8-6-18)31-13-11-28-12-14-31)22(19-4-2-3-17(15-19)16-27)23-21(26)9-10-29-25(23)30/h2-10,15,28H,11-14H2,1H3
InChIKeyUOXAKYFJMWHYGQ-UHFFFAOYSA-N
XLogP4.84
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 67257542) is 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is Cn1c(-c2ccc(N3CCNCC3)cc2)c(-c2cccc(C#N)c2)c2c(Cl)ccnc21.
What is the InChIKey of 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is UOXAKYFJMWHYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5/c1-30-24(18-5-7-20(8-6-18)31-13-11-28-12-14-31)22(19-4-2-3-17(15-19)16-27)23-21(26)9-10-29-25(23)30/h2-10,15,28H,11-14H2,1H3.
What are the key properties of 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 427.94 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 67257542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).