2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanesulfonic acid

C26H33FN4O7S — CID 173487297

About 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanesulfonic acid

2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanesulfonic acid (PubChem CID 173487297) has the molecular formula C26H33FN4O7S and a molecular weight of 564.64 g/mol. Its IUPAC name is 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanesulfonic acid.

Molecular Properties

• Compound Name: 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanesulfonic acid
• PubChem CID: 173487297
• Molecular Formula: C26H33FN4O7S
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.21
• IUPAC Name: 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1c(C=C2C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CC(O)CN1CCOCC1)CCC2
• InChI: InChI=1S/C25H29FN4O4.CH4O3S/c1-15-22(12-19-18-11-16(26)4-5-20(18)28-24(19)32)27-21-3-2-6-30(25(33)23(15)21)14-17(31)13-29-7-9-34-10-8-29;1-5(2,3)4/h4-5,11-12,17,27,31H,2-3,6-10,13-14H2,1H3,(H,28,32);1H3,(H,2,3,4)
• InChIKey: SPODYGLTBCPLJV-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 152.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanesulfonic acid?

The IUPAC name of 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanesulfonic acid (CID 173487297) is 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanesulfonic acid.

What is the SMILES notation for 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanesulfonic acid?

The canonical SMILES for 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanesulfonic acid is CS(=O)(=O)O.Cc1c(C=C2C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CC(O)CN1CCOCC1)CCC2.

What is the InChIKey of 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanesulfonic acid?

The InChIKey is SPODYGLTBCPLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4.CH4O3S/c1-15-22(12-19-18-11-16(26)4-5-20(18)28-24(19)32)27-21-3-2-6-30(25(33)23(15)21)14-17(31)13-29-7-9-34-10-8-29;1-5(2,3)4/h4-5,11-12,17,27,31H,2-3,6-10,13-14H2,1H3,(H,28,32);1H3,(H,2,3,4).

What are the key properties of 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanesulfonic acid?

2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanesulfonic acid has a molecular weight of 564.64 g/mol, XLogP of 1.54, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanesulfonic acid is sourced from PubChem (CID 173487297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).