2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-methylcyclohexyl)prop-2-enamide

C27H26FN3O2 — CID 4292597

About 2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-methylcyclohexyl)prop-2-enamide

2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-methylcyclohexyl)prop-2-enamide (PubChem CID 4292597) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-methylcyclohexyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-methylcyclohexyl)prop-2-enamide
• PubChem CID: 4292597
• Molecular Formula: C27H26FN3O2
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.20
• IUPAC Name: 2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-methylcyclohexyl)prop-2-enamide
• SMILES: Cc1c(C=C(C#N)C(=O)NC2CCCCC2C)c2ccccn2c1C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C27H26FN3O2/c1-17-7-3-4-8-23(17)30-27(33)20(16-29)15-22-18(2)25(31-14-6-5-9-24(22)31)26(32)19-10-12-21(28)13-11-19/h5-6,9-15,17,23H,3-4,7-8H2,1-2H3,(H,30,33)
• InChIKey: KUGSUHORRSNICK-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 74.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-methylcyclohexyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-methylcyclohexyl)prop-2-enamide (CID 4292597) is 2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-methylcyclohexyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-methylcyclohexyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-methylcyclohexyl)prop-2-enamide is Cc1c(C=C(C#N)C(=O)NC2CCCCC2C)c2ccccn2c1C(=O)c1ccc(F)cc1.

What is the InChIKey of 2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-methylcyclohexyl)prop-2-enamide?

The InChIKey is KUGSUHORRSNICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-17-7-3-4-8-23(17)30-27(33)20(16-29)15-22-18(2)25(31-14-6-5-9-24(22)31)26(32)19-10-12-21(28)13-11-19/h5-6,9-15,17,23H,3-4,7-8H2,1-2H3,(H,30,33).

What are the key properties of 2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-methylcyclohexyl)prop-2-enamide?

2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-methylcyclohexyl)prop-2-enamide has a molecular weight of 443.52 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-methylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 4292597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).