N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-phenylbenzamide

C29H22N4O2 — CID 69376502

About N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-phenylbenzamide

N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-phenylbenzamide (PubChem CID 69376502) has the molecular formula C29H22N4O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-phenylbenzamide
• PubChem CID: 69376502
• Molecular Formula: C29H22N4O2
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.17
• IUPAC Name: N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-phenylbenzamide
• SMILES: NC(=O)/C(=C\c1c[nH]c2nccc(NC(=O)c3ccc(-c4ccccc4)cc3)c12)c1ccccc1
• InChI: InChI=1S/C29H22N4O2/c30-27(34)24(21-9-5-2-6-10-21)17-23-18-32-28-26(23)25(15-16-31-28)33-29(35)22-13-11-20(12-14-22)19-7-3-1-4-8-19/h1-18H,(H2,30,34)(H2,31,32,33,35)/b24-17-
• InChIKey: NFPRTWFBRLFLCS-ULJHMMPZSA-N
• XLogP: 5.51
• TPSA: 100.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-phenylbenzamide?

The IUPAC name of N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-phenylbenzamide (CID 69376502) is N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-phenylbenzamide.

What is the SMILES notation for N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-phenylbenzamide?

The canonical SMILES for N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-phenylbenzamide is NC(=O)/C(=C\c1c[nH]c2nccc(NC(=O)c3ccc(-c4ccccc4)cc3)c12)c1ccccc1.

What is the InChIKey of N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-phenylbenzamide?

The InChIKey is NFPRTWFBRLFLCS-ULJHMMPZSA-N. The full InChI is InChI=1S/C29H22N4O2/c30-27(34)24(21-9-5-2-6-10-21)17-23-18-32-28-26(23)25(15-16-31-28)33-29(35)22-13-11-20(12-14-22)19-7-3-1-4-8-19/h1-18H,(H2,30,34)(H2,31,32,33,35)/b24-17-.

What are the key properties of N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-phenylbenzamide?

N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-phenylbenzamide has a molecular weight of 458.52 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-phenylbenzamide is sourced from PubChem (CID 69376502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).