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

C26H26ClN5O — CID 53250166

IUPAC3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nccc(Cl)c23)c1
InChIInChI=1S/C26H26ClN5O/c1-28-26(33)19-5-3-4-18(16-19)22-23-21(27)10-11-30-25(23)31(2)24(22)17-6-8-20(9-7-17)32-14-12-29-13-15-32/h3-11,16,29H,12-15H2,1-2H3,(H,28,33)
InChIKeyRMCUDFAIGOLNKE-UHFFFAOYSA-N
MW459.98 g/mol
LogP4.33
Rot. Bonds4

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

3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide (PubChem CID 53250166) has the molecular formula C26H26ClN5O and a molecular weight of 459.98 g/mol. Its IUPAC name is 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide
PubChem CID53250166
Molecular FormulaC26H26ClN5O
Molecular Weight459.98 g/mol
Exact Mass459.18
IUPAC Name3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nccc(Cl)c23)c1
InChIInChI=1S/C26H26ClN5O/c1-28-26(33)19-5-3-4-18(16-19)22-23-21(27)10-11-30-25(23)31(2)24(22)17-6-8-20(9-7-17)32-14-12-29-13-15-32/h3-11,16,29H,12-15H2,1-2H3,(H,28,33)
InChIKeyRMCUDFAIGOLNKE-UHFFFAOYSA-N
XLogP4.33
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.33
H-Bond Donors ≤ 52
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]-N-methylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide
CID 53250311
N-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide
CID 53251592
3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 67257542
N-[(1-aminocyclopentyl)methyl]-3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 67259275
3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[[1-(dimethylamino)cyclopentyl]methyl]benzamide
CID 67258536
4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine
CID 123400233
N-methyl-3-(4-pyrrolidin-1-ylphenyl)benzamide
CID 168513530
tert-butyl 3-[[4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzoyl]amino]azetidine-1-carboxylate
CID 67259029
4-chloro-9-phenyl-6-(4-piperazin-1-ylphenyl)pyrido[2,3-b]indole
CID 118012227
3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride
CID 66777061
3-(4-chloro-2,6-dimethylphenyl)-N-methylbenzamide
CID 69438870
[3-(3-methylimidazo[4,5-b]pyridin-2-yl)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 53148865

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]-N-methylbenzamide?
The IUPAC name of 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide (CID 53250166) is 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide?
The canonical SMILES for 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nccc(Cl)c23)c1.
What is the InChIKey of 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide?
The InChIKey is RMCUDFAIGOLNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O/c1-28-26(33)19-5-3-4-18(16-19)22-23-21(27)10-11-30-25(23)31(2)24(22)17-6-8-20(9-7-17)32-14-12-29-13-15-32/h3-11,16,29H,12-15H2,1-2H3,(H,28,33).
What are the key properties of 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide?
3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide has a molecular weight of 459.98 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 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]-N-methylbenzamide is sourced from PubChem (CID 53250166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).