N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-6-sulfonamide

C29H33ClN4O4S — CID 129317850

About N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-6-sulfonamide

N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-6-sulfonamide (PubChem CID 129317850) has the molecular formula C29H33ClN4O4S and a molecular weight of 569.13 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-6-sulfonamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-6-sulfonamide
• PubChem CID: 129317850
• Molecular Formula: C29H33ClN4O4S
• Molecular Weight: 569.13 g/mol
• Exact Mass: 568.19
• IUPAC Name: N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-6-sulfonamide
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3cc(S(=O)(=O)N(C)c4cccc(Cl)c4)ccc32)c(C)c1CCCN1CCOCC1
• InChI: InChI=1S/C29H33ClN4O4S/c1-19-24(8-5-11-34-12-14-38-15-13-34)20(2)31-27(19)18-26-25-10-9-23(17-28(25)32-29(26)35)39(36,37)33(3)22-7-4-6-21(30)16-22/h4,6-7,9-10,16-18,31H,5,8,11-15H2,1-3H3,(H,32,35)
• InChIKey: XFGMDBNDYWSUIO-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.13
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-6-sulfonamide?

The IUPAC name of N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-6-sulfonamide (CID 129317850) is N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-6-sulfonamide.

What is the SMILES notation for N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-6-sulfonamide?

The canonical SMILES for N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-6-sulfonamide is Cc1[nH]c(C=C2C(=O)Nc3cc(S(=O)(=O)N(C)c4cccc(Cl)c4)ccc32)c(C)c1CCCN1CCOCC1.

What is the InChIKey of N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-6-sulfonamide?

The InChIKey is XFGMDBNDYWSUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O4S/c1-19-24(8-5-11-34-12-14-38-15-13-34)20(2)31-27(19)18-26-25-10-9-23(17-28(25)32-29(26)35)39(36,37)33(3)22-7-4-6-21(30)16-22/h4,6-7,9-10,16-18,31H,5,8,11-15H2,1-3H3,(H,32,35).

What are the key properties of N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-6-sulfonamide?

N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-6-sulfonamide has a molecular weight of 569.13 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-6-sulfonamide is sourced from PubChem (CID 129317850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).