4-fluoro-N-[6-morpholin-4-yl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide

C29H35FN4O3 — CID 159365779

About 4-fluoro-N-[6-morpholin-4-yl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide

4-fluoro-N-[6-morpholin-4-yl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (PubChem CID 159365779) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is 4-fluoro-N-[6-morpholin-4-yl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[6-morpholin-4-yl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
• PubChem CID: 159365779
• Molecular Formula: C29H35FN4O3
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.27
• IUPAC Name: 4-fluoro-N-[6-morpholin-4-yl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
• SMILES: CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3ccc(N4CCOCC4)cc32)CC1
• InChI: InChI=1S/C29H35FN4O3/c1-19(2)31-28(35)21-5-10-24(11-6-21)34-26-18-25(33-13-15-37-16-14-33)12-7-22(26)17-27(34)32-29(36)20-3-8-23(30)9-4-20/h3-4,7-9,12,18-19,21,24H,5-6,10-11,13-17H2,1-2H3,(H,31,35)/b32-27+
• InChIKey: LJCMCTNORIEFSL-QVAGMWBUSA-N
• XLogP: 4.35
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	4.35
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 4-fluoro-N-[6-morpholin-4-yl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?

The IUPAC name of 4-fluoro-N-[6-morpholin-4-yl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (CID 159365779) is 4-fluoro-N-[6-morpholin-4-yl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide.

What is the SMILES notation for 4-fluoro-N-[6-morpholin-4-yl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?

The canonical SMILES for 4-fluoro-N-[6-morpholin-4-yl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide is CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3ccc(N4CCOCC4)cc32)CC1.

What is the InChIKey of 4-fluoro-N-[6-morpholin-4-yl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?

The InChIKey is LJCMCTNORIEFSL-QVAGMWBUSA-N. The full InChI is InChI=1S/C29H35FN4O3/c1-19(2)31-28(35)21-5-10-24(11-6-21)34-26-18-25(33-13-15-37-16-14-33)12-7-22(26)17-27(34)32-29(36)20-3-8-23(30)9-4-20/h3-4,7-9,12,18-19,21,24H,5-6,10-11,13-17H2,1-2H3,(H,31,35)/b32-27+.

What are the key properties of 4-fluoro-N-[6-morpholin-4-yl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?

4-fluoro-N-[6-morpholin-4-yl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide has a molecular weight of 506.62 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[6-morpholin-4-yl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide is sourced from PubChem (CID 159365779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).