N-[(2S)-1,4-dimorpholin-4-yl-1,4-dioxobutan-2-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C28H32FN5O6 — CID 24877288

About N-[(2S)-1,4-dimorpholin-4-yl-1,4-dioxobutan-2-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[(2S)-1,4-dimorpholin-4-yl-1,4-dioxobutan-2-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 24877288) has the molecular formula C28H32FN5O6 and a molecular weight of 553.59 g/mol. Its IUPAC name is N-[(2S)-1,4-dimorpholin-4-yl-1,4-dioxobutan-2-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,4-dimorpholin-4-yl-1,4-dioxobutan-2-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 24877288
• Molecular Formula: C28H32FN5O6
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.23
• IUPAC Name: N-[(2S)-1,4-dimorpholin-4-yl-1,4-dioxobutan-2-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@@H](CC(=O)N1CCOCC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C28H32FN5O6/c1-16-22(14-20-19-13-18(29)3-4-21(19)31-26(20)36)30-17(2)25(16)27(37)32-23(28(38)34-7-11-40-12-8-34)15-24(35)33-5-9-39-10-6-33/h3-4,13-14,23,30H,5-12,15H2,1-2H3,(H,31,36)(H,32,37)/b20-14-/t23-/m0/s1
• InChIKey: CFBDCWYIIVHXJB-CBIIRDDDSA-N
• XLogP: 1.47
• TPSA: 133.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,4-dimorpholin-4-yl-1,4-dioxobutan-2-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[(2S)-1,4-dimorpholin-4-yl-1,4-dioxobutan-2-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 24877288) is N-[(2S)-1,4-dimorpholin-4-yl-1,4-dioxobutan-2-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,4-dimorpholin-4-yl-1,4-dioxobutan-2-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,4-dimorpholin-4-yl-1,4-dioxobutan-2-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@@H](CC(=O)N1CCOCC1)C(=O)N1CCOCC1.

What is the InChIKey of N-[(2S)-1,4-dimorpholin-4-yl-1,4-dioxobutan-2-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is CFBDCWYIIVHXJB-CBIIRDDDSA-N. The full InChI is InChI=1S/C28H32FN5O6/c1-16-22(14-20-19-13-18(29)3-4-21(19)31-26(20)36)30-17(2)25(16)27(37)32-23(28(38)34-7-11-40-12-8-34)15-24(35)33-5-9-39-10-6-33/h3-4,13-14,23,30H,5-12,15H2,1-2H3,(H,31,36)(H,32,37)/b20-14-/t23-/m0/s1.

What are the key properties of N-[(2S)-1,4-dimorpholin-4-yl-1,4-dioxobutan-2-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

N-[(2S)-1,4-dimorpholin-4-yl-1,4-dioxobutan-2-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 553.59 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,4-dimorpholin-4-yl-1,4-dioxobutan-2-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 24877288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).