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

C31H40FN3O3 — CID 148599316

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

4-fluoro-N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (PubChem CID 148599316) has the molecular formula C31H40FN3O3 and a molecular weight of 521.68 g/mol. Its IUPAC name is 4-fluoro-N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
• PubChem CID: 148599316
• Molecular Formula: C31H40FN3O3
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.31
• IUPAC Name: 4-fluoro-N-[6-(4-hydroxy-4-methylpentyl)-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(CCCC(C)(C)O)cc32)CC1
• InChI: InChI=1S/C31H40FN3O3/c1-20(2)33-29(36)23-11-15-26(16-12-23)35-27-18-21(6-5-17-31(3,4)38)7-8-24(27)19-28(35)34-30(37)22-9-13-25(32)14-10-22/h7-10,13-14,18,20,23,26,38H,5-6,11-12,15-17,19H2,1-4H3,(H,33,36)/b34-28+
• InChIKey: NCEYRBGZEZHHJX-CDSHQWRTSA-N
• XLogP: 5.60
• TPSA: 82.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?

The IUPAC name of 4-fluoro-N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (CID 148599316) is 4-fluoro-N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide.

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

The canonical SMILES for 4-fluoro-N-[6-(4-hydroxy-4-methylpentyl)-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(CCCC(C)(C)O)cc32)CC1.

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

The InChIKey is NCEYRBGZEZHHJX-CDSHQWRTSA-N. The full InChI is InChI=1S/C31H40FN3O3/c1-20(2)33-29(36)23-11-15-26(16-12-23)35-27-18-21(6-5-17-31(3,4)38)7-8-24(27)19-28(35)34-30(37)22-9-13-25(32)14-10-22/h7-10,13-14,18,20,23,26,38H,5-6,11-12,15-17,19H2,1-4H3,(H,33,36)/b34-28+.

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

4-fluoro-N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide has a molecular weight of 521.68 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide is sourced from PubChem (CID 148599316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).