N-[1-(4-acetylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide

C32H40FN3O3 — CID 148525248

About N-[1-(4-acetylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide

N-[1-(4-acetylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide (PubChem CID 148525248) has the molecular formula C32H40FN3O3 and a molecular weight of 533.69 g/mol. Its IUPAC name is N-[1-(4-acetylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-(4-acetylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide
• PubChem CID: 148525248
• Molecular Formula: C32H40FN3O3
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.31
• IUPAC Name: N-[1-(4-acetylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide
• SMILES: CC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(F)c3)Cc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
• InChI: InChI=1S/C32H40FN3O3/c1-21(37)23-9-11-28(12-10-23)36-29-17-22(20-35-15-13-26(14-16-35)32(2,3)39)7-8-24(29)19-30(36)34-31(38)25-5-4-6-27(33)18-25/h4-8,17-18,23,26,28,39H,9-16,19-20H2,1-3H3/b34-30+
• InChIKey: MPEXZPAHCGGQBX-VBMGMRCRSA-N
• XLogP: 5.56
• TPSA: 73.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide?

The IUPAC name of N-[1-(4-acetylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide (CID 148525248) is N-[1-(4-acetylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide.

What is the SMILES notation for N-[1-(4-acetylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide?

The canonical SMILES for N-[1-(4-acetylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide is CC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(F)c3)Cc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1.

What is the InChIKey of N-[1-(4-acetylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide?

The InChIKey is MPEXZPAHCGGQBX-VBMGMRCRSA-N. The full InChI is InChI=1S/C32H40FN3O3/c1-21(37)23-9-11-28(12-10-23)36-29-17-22(20-35-15-13-26(14-16-35)32(2,3)39)7-8-24(29)19-30(36)34-31(38)25-5-4-6-27(33)18-25/h4-8,17-18,23,26,28,39H,9-16,19-20H2,1-3H3/b34-30+.

What are the key properties of N-[1-(4-acetylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide?

N-[1-(4-acetylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide has a molecular weight of 533.69 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-acetylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide is sourced from PubChem (CID 148525248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).