[3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-2,4-dioxoimidazolidin-1-yl] methanesulfonate

C23H25N5O7S — CID 142741993

About [3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-2,4-dioxoimidazolidin-1-yl] methanesulfonate

[3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-2,4-dioxoimidazolidin-1-yl] methanesulfonate (PubChem CID 142741993) has the molecular formula C23H25N5O7S and a molecular weight of 515.55 g/mol. Its IUPAC name is [3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-2,4-dioxoimidazolidin-1-yl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-2,4-dioxoimidazolidin-1-yl] methanesulfonate
• PubChem CID: 142741993
• Molecular Formula: C23H25N5O7S
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.15
• IUPAC Name: [3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-2,4-dioxoimidazolidin-1-yl] methanesulfonate
• SMILES: CS(=O)(=O)ON1CC(=O)N(Cc2ccc3c(c2)/C(=C/c2cc(CN4CCOCC4)c[nH]2)C(=O)N3)C1=O
• InChI: InChI=1S/C23H25N5O7S/c1-36(32,33)35-28-14-21(29)27(23(28)31)13-15-2-3-20-18(9-15)19(22(30)25-20)10-17-8-16(11-24-17)12-26-4-6-34-7-5-26/h2-3,8-11,24H,4-7,12-14H2,1H3,(H,25,30)/b19-10-
• InChIKey: DNDFUADUUZPUIF-GRSHGNNSSA-N
• XLogP: 1.00
• TPSA: 141.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-2,4-dioxoimidazolidin-1-yl] methanesulfonate?

The IUPAC name of [3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-2,4-dioxoimidazolidin-1-yl] methanesulfonate (CID 142741993) is [3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-2,4-dioxoimidazolidin-1-yl] methanesulfonate.

What is the SMILES notation for [3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-2,4-dioxoimidazolidin-1-yl] methanesulfonate?

The canonical SMILES for [3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-2,4-dioxoimidazolidin-1-yl] methanesulfonate is CS(=O)(=O)ON1CC(=O)N(Cc2ccc3c(c2)/C(=C/c2cc(CN4CCOCC4)c[nH]2)C(=O)N3)C1=O.

What is the InChIKey of [3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-2,4-dioxoimidazolidin-1-yl] methanesulfonate?

The InChIKey is DNDFUADUUZPUIF-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H25N5O7S/c1-36(32,33)35-28-14-21(29)27(23(28)31)13-15-2-3-20-18(9-15)19(22(30)25-20)10-17-8-16(11-24-17)12-26-4-6-34-7-5-26/h2-3,8-11,24H,4-7,12-14H2,1H3,(H,25,30)/b19-10-.

What are the key properties of [3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-2,4-dioxoimidazolidin-1-yl] methanesulfonate?

[3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-2,4-dioxoimidazolidin-1-yl] methanesulfonate has a molecular weight of 515.55 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-2,4-dioxoimidazolidin-1-yl] methanesulfonate is sourced from PubChem (CID 142741993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).