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

C30H36FN5O3 — CID 147022635

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

4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (PubChem CID 147022635) has the molecular formula C30H36FN5O3 and a molecular weight of 533.65 g/mol. Its IUPAC name is 4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
• PubChem CID: 147022635
• Molecular Formula: C30H36FN5O3
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.28
• IUPAC Name: 4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-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(CN4CCNC(=O)C4)cc32)CC1
• InChI: InChI=1S/C30H36FN5O3/c1-19(2)33-29(38)22-7-11-25(12-8-22)36-26-15-20(17-35-14-13-32-28(37)18-35)3-4-23(26)16-27(36)34-30(39)21-5-9-24(31)10-6-21/h3-6,9-10,15,19,22,25H,7-8,11-14,16-18H2,1-2H3,(H,32,37)(H,33,38)/b34-27+
• InChIKey: AVZZRZLDSZGODV-DNGXXSEMSA-N
• XLogP: 3.44
• TPSA: 94.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
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-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?

The IUPAC name of 4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (CID 147022635) is 4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide.

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

The canonical SMILES for 4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-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(CN4CCNC(=O)C4)cc32)CC1.

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

The InChIKey is AVZZRZLDSZGODV-DNGXXSEMSA-N. The full InChI is InChI=1S/C30H36FN5O3/c1-19(2)33-29(38)22-7-11-25(12-8-22)36-26-15-20(17-35-14-13-32-28(37)18-35)3-4-23(26)16-27(36)34-30(39)21-5-9-24(31)10-6-21/h3-6,9-10,15,19,22,25H,7-8,11-14,16-18H2,1-2H3,(H,32,37)(H,33,38)/b34-27+.

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

4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide has a molecular weight of 533.65 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide is sourced from PubChem (CID 147022635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).