4-[5-[3-[[(E)-4-(methylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide

C31H27N5O2 — CID 122421936

About 4-[5-[3-[[(E)-4-(methylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide

4-[5-[3-[[(E)-4-(methylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide (PubChem CID 122421936) has the molecular formula C31H27N5O2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 4-[5-[3-[[(E)-4-(methylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide.

Molecular Properties

• Compound Name: 4-[5-[3-[[(E)-4-(methylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide
• PubChem CID: 122421936
• Molecular Formula: C31H27N5O2
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.22
• IUPAC Name: 4-[5-[3-[[(E)-4-(methylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide
• SMILES: CNC/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)Nc5ccccc5)cc4)c3c2)c1
• InChI: InChI=1S/C31H27N5O2/c1-32-16-6-11-29(37)35-26-10-5-7-23(17-26)24-18-27-28(20-34-30(27)33-19-24)21-12-14-22(15-13-21)31(38)36-25-8-3-2-4-9-25/h2-15,17-20,32H,16H2,1H3,(H,33,34)(H,35,37)(H,36,38)/b11-6+
• InChIKey: ANWQKNVFKLNZDG-IZZDOVSWSA-N
• XLogP: 5.86
• TPSA: 98.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[(E)-4-(methylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide?

The IUPAC name of 4-[5-[3-[[(E)-4-(methylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide (CID 122421936) is 4-[5-[3-[[(E)-4-(methylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide.

What is the SMILES notation for 4-[5-[3-[[(E)-4-(methylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide?

The canonical SMILES for 4-[5-[3-[[(E)-4-(methylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide is CNC/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)Nc5ccccc5)cc4)c3c2)c1.

What is the InChIKey of 4-[5-[3-[[(E)-4-(methylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide?

The InChIKey is ANWQKNVFKLNZDG-IZZDOVSWSA-N. The full InChI is InChI=1S/C31H27N5O2/c1-32-16-6-11-29(37)35-26-10-5-7-23(17-26)24-18-27-28(20-34-30(27)33-19-24)21-12-14-22(15-13-21)31(38)36-25-8-3-2-4-9-25/h2-15,17-20,32H,16H2,1H3,(H,33,34)(H,35,37)(H,36,38)/b11-6+.

What are the key properties of 4-[5-[3-[[(E)-4-(methylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide?

4-[5-[3-[[(E)-4-(methylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide has a molecular weight of 501.59 g/mol, XLogP of 5.86, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[(E)-4-(methylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide is sourced from PubChem (CID 122421936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).