4-chloro-1-methyl-3-[3-(2-methylpropoxy)phenyl]-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine

C28H31ClN4O — CID 67257153

IUPAC4-chloro-1-methyl-3-[3-(2-methylpropoxy)phenyl]-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine
SMILESCC(C)COc1cccc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nccc(Cl)c23)c1
InChIInChI=1S/C28H31ClN4O/c1-19(2)18-34-23-6-4-5-21(17-23)25-26-24(29)11-12-31-28(26)32(3)27(25)20-7-9-22(10-8-20)33-15-13-30-14-16-33/h4-12,17,19,30H,13-16,18H2,1-3H3
InChIKeyQROWYMVPNOAWJQ-UHFFFAOYSA-N
MW475.04 g/mol
LogP6.01
Rot. Bonds6

About 4-chloro-1-methyl-3-[3-(2-methylpropoxy)phenyl]-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine

4-chloro-1-methyl-3-[3-(2-methylpropoxy)phenyl]-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 67257153) has the molecular formula C28H31ClN4O and a molecular weight of 475.04 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-[3-(2-methylpropoxy)phenyl]-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-1-methyl-3-[3-(2-methylpropoxy)phenyl]-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine
PubChem CID67257153
Molecular FormulaC28H31ClN4O
Molecular Weight475.04 g/mol
Exact Mass474.22
IUPAC Name4-chloro-1-methyl-3-[3-(2-methylpropoxy)phenyl]-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine
SMILESCC(C)COc1cccc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nccc(Cl)c23)c1
InChIInChI=1S/C28H31ClN4O/c1-19(2)18-34-23-6-4-5-21(17-23)25-26-24(29)11-12-31-28(26)32(3)27(25)20-7-9-22(10-8-20)33-15-13-30-14-16-33/h4-12,17,19,30H,13-16,18H2,1-3H3
InChIKeyQROWYMVPNOAWJQ-UHFFFAOYSA-N
XLogP6.01
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.04
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-1-methyl-3-[3-(2-methylpropoxy)phenyl]-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine 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 4-chloro-1-methyl-3-[3-(2-methylpropoxy)phenyl]-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-1-methyl-3-[3-(2-methylpropoxy)phenyl]-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine (CID 67257153) is 4-chloro-1-methyl-3-[3-(2-methylpropoxy)phenyl]-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-1-methyl-3-[3-(2-methylpropoxy)phenyl]-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-1-methyl-3-[3-(2-methylpropoxy)phenyl]-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine is CC(C)COc1cccc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nccc(Cl)c23)c1.
What is the InChIKey of 4-chloro-1-methyl-3-[3-(2-methylpropoxy)phenyl]-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
The InChIKey is QROWYMVPNOAWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O/c1-19(2)18-34-23-6-4-5-21(17-23)25-26-24(29)11-12-31-28(26)32(3)27(25)20-7-9-22(10-8-20)33-15-13-30-14-16-33/h4-12,17,19,30H,13-16,18H2,1-3H3.
What are the key properties of 4-chloro-1-methyl-3-[3-(2-methylpropoxy)phenyl]-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
4-chloro-1-methyl-3-[3-(2-methylpropoxy)phenyl]-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine has a molecular weight of 475.04 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-3-[3-(2-methylpropoxy)phenyl]-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67257153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).