4-fluoro-N-[1-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]cyclohexyl]-6-(morpholin-4-ylmethyl)-3H-indol-2-ylidene]benzamide

C31H39FN4O4 — CID 147979358

About 4-fluoro-N-[1-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]cyclohexyl]-6-(morpholin-4-ylmethyl)-3H-indol-2-ylidene]benzamide

4-fluoro-N-[1-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]cyclohexyl]-6-(morpholin-4-ylmethyl)-3H-indol-2-ylidene]benzamide (PubChem CID 147979358) has the molecular formula C31H39FN4O4 and a molecular weight of 550.68 g/mol. Its IUPAC name is 4-fluoro-N-[1-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]cyclohexyl]-6-(morpholin-4-ylmethyl)-3H-indol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[1-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]cyclohexyl]-6-(morpholin-4-ylmethyl)-3H-indol-2-ylidene]benzamide
• PubChem CID: 147979358
• Molecular Formula: C31H39FN4O4
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.30
• IUPAC Name: 4-fluoro-N-[1-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]cyclohexyl]-6-(morpholin-4-ylmethyl)-3H-indol-2-ylidene]benzamide
• SMILES: CC(C)(O)CNC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3ccc(CN4CCOCC4)cc32)CC1
• InChI: InChI=1S/C31H39FN4O4/c1-31(2,39)20-33-29(37)22-7-11-26(12-8-22)36-27-17-21(19-35-13-15-40-16-14-35)3-4-24(27)18-28(36)34-30(38)23-5-9-25(32)10-6-23/h3-6,9-10,17,22,26,39H,7-8,11-16,18-20H2,1-2H3,(H,33,37)/b34-28+
• InChIKey: ISXMQJFFOHZLEE-CDSHQWRTSA-N
• XLogP: 3.71
• TPSA: 94.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]cyclohexyl]-6-(morpholin-4-ylmethyl)-3H-indol-2-ylidene]benzamide?

The IUPAC name of 4-fluoro-N-[1-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]cyclohexyl]-6-(morpholin-4-ylmethyl)-3H-indol-2-ylidene]benzamide (CID 147979358) is 4-fluoro-N-[1-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]cyclohexyl]-6-(morpholin-4-ylmethyl)-3H-indol-2-ylidene]benzamide.

What is the SMILES notation for 4-fluoro-N-[1-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]cyclohexyl]-6-(morpholin-4-ylmethyl)-3H-indol-2-ylidene]benzamide?

The canonical SMILES for 4-fluoro-N-[1-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]cyclohexyl]-6-(morpholin-4-ylmethyl)-3H-indol-2-ylidene]benzamide is CC(C)(O)CNC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3ccc(CN4CCOCC4)cc32)CC1.

What is the InChIKey of 4-fluoro-N-[1-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]cyclohexyl]-6-(morpholin-4-ylmethyl)-3H-indol-2-ylidene]benzamide?

The InChIKey is ISXMQJFFOHZLEE-CDSHQWRTSA-N. The full InChI is InChI=1S/C31H39FN4O4/c1-31(2,39)20-33-29(37)22-7-11-26(12-8-22)36-27-17-21(19-35-13-15-40-16-14-35)3-4-24(27)18-28(36)34-30(38)23-5-9-25(32)10-6-23/h3-6,9-10,17,22,26,39H,7-8,11-16,18-20H2,1-2H3,(H,33,37)/b34-28+.

What are the key properties of 4-fluoro-N-[1-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]cyclohexyl]-6-(morpholin-4-ylmethyl)-3H-indol-2-ylidene]benzamide?

4-fluoro-N-[1-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]cyclohexyl]-6-(morpholin-4-ylmethyl)-3H-indol-2-ylidene]benzamide has a molecular weight of 550.68 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[1-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]cyclohexyl]-6-(morpholin-4-ylmethyl)-3H-indol-2-ylidene]benzamide is sourced from PubChem (CID 147979358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).