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

C31H28ClN5O — CID 53250311

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

3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide (PubChem CID 53250311) has the molecular formula C31H28ClN5O and a molecular weight of 522.05 g/mol. Its IUPAC name is 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide.

Molecular Properties

• Compound Name: 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide
• PubChem CID: 53250311
• Molecular Formula: C31H28ClN5O
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.20
• IUPAC Name: 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide
• SMILES: Cn1c(-c2ccc(N3CCNCC3)cc2)c(-c2cccc(C(=O)Nc3ccccc3)c2)c2c(Cl)ccnc21
• InChI: InChI=1S/C31H28ClN5O/c1-36-29(21-10-12-25(13-11-21)37-18-16-33-17-19-37)27(28-26(32)14-15-34-30(28)36)22-6-5-7-23(20-22)31(38)35-24-8-3-2-4-9-24/h2-15,20,33H,16-19H2,1H3,(H,35,38)
• InChIKey: MRMHDXJIERZFKJ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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-phenylbenzamide?

The IUPAC name of 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide (CID 53250311) is 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide.

What is the SMILES notation for 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide?

The canonical SMILES for 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide is Cn1c(-c2ccc(N3CCNCC3)cc2)c(-c2cccc(C(=O)Nc3ccccc3)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]-N-phenylbenzamide?

The InChIKey is MRMHDXJIERZFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O/c1-36-29(21-10-12-25(13-11-21)37-18-16-33-17-19-37)27(28-26(32)14-15-34-30(28)36)22-6-5-7-23(20-22)31(38)35-24-8-3-2-4-9-24/h2-15,20,33H,16-19H2,1H3,(H,35,38).

What are the key properties of 3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide?

3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide has a molecular weight of 522.05 g/mol, XLogP of 6.22, 5 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-phenylbenzamide is sourced from PubChem (CID 53250311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).