(3Z)-5-bromo-3-[[3-[difluoro(phosphanyl)methyl]-5-methyl-4-(4-morpholin-4-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C25H28BrF2N4O3P — CID 143515400

About (3Z)-5-bromo-3-[[3-[difluoro(phosphanyl)methyl]-5-methyl-4-(4-morpholin-4-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

(3Z)-5-bromo-3-[[3-[difluoro(phosphanyl)methyl]-5-methyl-4-(4-morpholin-4-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 143515400) has the molecular formula C25H28BrF2N4O3P and a molecular weight of 581.40 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[[3-[difluoro(phosphanyl)methyl]-5-methyl-4-(4-morpholin-4-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-5-bromo-3-[[3-[difluoro(phosphanyl)methyl]-5-methyl-4-(4-morpholin-4-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• PubChem CID: 143515400
• Molecular Formula: C25H28BrF2N4O3P
• Molecular Weight: 581.40 g/mol
• Exact Mass: 580.11
• IUPAC Name: (3Z)-5-bromo-3-[[3-[difluoro(phosphanyl)methyl]-5-methyl-4-(4-morpholin-4-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C(F)(F)P)c1C(=O)N1CCC(N2CCOCC2)CC1
• InChI: InChI=1S/C25H28BrF2N4O3P/c1-14-21(24(34)32-6-4-16(5-7-32)31-8-10-35-11-9-31)22(25(27,28)36)20(29-14)13-18-17-12-15(26)2-3-19(17)30-23(18)33/h2-3,12-13,16,29H,4-11,36H2,1H3,(H,30,33)/b18-13-
• InChIKey: UVKNOINUEVZNAH-AQTBWJFISA-N
• XLogP: 4.44
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.40
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-bromo-3-[[3-[difluoro(phosphanyl)methyl]-5-methyl-4-(4-morpholin-4-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The IUPAC name of (3Z)-5-bromo-3-[[3-[difluoro(phosphanyl)methyl]-5-methyl-4-(4-morpholin-4-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 143515400) is (3Z)-5-bromo-3-[[3-[difluoro(phosphanyl)methyl]-5-methyl-4-(4-morpholin-4-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for (3Z)-5-bromo-3-[[3-[difluoro(phosphanyl)methyl]-5-methyl-4-(4-morpholin-4-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for (3Z)-5-bromo-3-[[3-[difluoro(phosphanyl)methyl]-5-methyl-4-(4-morpholin-4-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C(F)(F)P)c1C(=O)N1CCC(N2CCOCC2)CC1.

What is the InChIKey of (3Z)-5-bromo-3-[[3-[difluoro(phosphanyl)methyl]-5-methyl-4-(4-morpholin-4-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The InChIKey is UVKNOINUEVZNAH-AQTBWJFISA-N. The full InChI is InChI=1S/C25H28BrF2N4O3P/c1-14-21(24(34)32-6-4-16(5-7-32)31-8-10-35-11-9-31)22(25(27,28)36)20(29-14)13-18-17-12-15(26)2-3-19(17)30-23(18)33/h2-3,12-13,16,29H,4-11,36H2,1H3,(H,30,33)/b18-13-.

What are the key properties of (3Z)-5-bromo-3-[[3-[difluoro(phosphanyl)methyl]-5-methyl-4-(4-morpholin-4-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

(3Z)-5-bromo-3-[[3-[difluoro(phosphanyl)methyl]-5-methyl-4-(4-morpholin-4-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 581.40 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-5-bromo-3-[[3-[difluoro(phosphanyl)methyl]-5-methyl-4-(4-morpholin-4-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 143515400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).