N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide

C35H32FN3O3 — CID 2370159

About N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide

N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide (PubChem CID 2370159) has the molecular formula C35H32FN3O3 and a molecular weight of 561.66 g/mol. Its IUPAC name is N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
• PubChem CID: 2370159
• Molecular Formula: C35H32FN3O3
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.24
• IUPAC Name: N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
• SMILES: Cc1ccc(C(C)C)c(OCc2ccc(C(=O)NN=Cc3c(C)c(C(=O)c4ccc(F)cc4)n4ccccc34)cc2)c1
• InChI: InChI=1S/C35H32FN3O3/c1-22(2)29-17-8-23(3)19-32(29)42-21-25-9-11-27(12-10-25)35(41)38-37-20-30-24(4)33(39-18-6-5-7-31(30)39)34(40)26-13-15-28(36)16-14-26/h5-20,22H,21H2,1-4H3,(H,38,41)
• InChIKey: XFYKCTKBNZGLCO-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?

The IUPAC name of N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide (CID 2370159) is N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide.

What is the SMILES notation for N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?

The canonical SMILES for N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide is Cc1ccc(C(C)C)c(OCc2ccc(C(=O)NN=Cc3c(C)c(C(=O)c4ccc(F)cc4)n4ccccc34)cc2)c1.

What is the InChIKey of N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?

The InChIKey is XFYKCTKBNZGLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN3O3/c1-22(2)29-17-8-23(3)19-32(29)42-21-25-9-11-27(12-10-25)35(41)38-37-20-30-24(4)33(39-18-6-5-7-31(30)39)34(40)26-13-15-28(36)16-14-26/h5-20,22H,21H2,1-4H3,(H,38,41).

What are the key properties of N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?

N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide has a molecular weight of 561.66 g/mol, XLogP of 7.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide is sourced from PubChem (CID 2370159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).