2,5-dichloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide

C21H14Cl3N3O — CID 147408240

About 2,5-dichloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide

2,5-dichloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide (PubChem CID 147408240) has the molecular formula C21H14Cl3N3O and a molecular weight of 430.72 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide
• PubChem CID: 147408240
• Molecular Formula: C21H14Cl3N3O
• Molecular Weight: 430.72 g/mol
• Exact Mass: 429.02
• IUPAC Name: 2,5-dichloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide
• SMILES: Cc1cnc2c(c1)CC(c1cc(NC(=O)c3cc(Cl)ccc3Cl)ccc1Cl)=N2
• InChI: InChI=1S/C21H14Cl3N3O/c1-11-6-12-7-19(27-20(12)25-10-11)15-9-14(3-5-17(15)23)26-21(28)16-8-13(22)2-4-18(16)24/h2-6,8-10H,7H2,1H3,(H,26,28)
• InChIKey: DQCDIYLDZJWJNJ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 54.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.72
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide?

The IUPAC name of 2,5-dichloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide (CID 147408240) is 2,5-dichloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide.

What is the SMILES notation for 2,5-dichloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide?

The canonical SMILES for 2,5-dichloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide is Cc1cnc2c(c1)CC(c1cc(NC(=O)c3cc(Cl)ccc3Cl)ccc1Cl)=N2.

What is the InChIKey of 2,5-dichloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide?

The InChIKey is DQCDIYLDZJWJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3N3O/c1-11-6-12-7-19(27-20(12)25-10-11)15-9-14(3-5-17(15)23)26-21(28)16-8-13(22)2-4-18(16)24/h2-6,8-10H,7H2,1H3,(H,26,28).

What are the key properties of 2,5-dichloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide?

2,5-dichloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide has a molecular weight of 430.72 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide is sourced from PubChem (CID 147408240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).