N-[[3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-2-fluoro-4-methoxybenzamide

C31H32FN5O6 — CID 140665510

About N-[[3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-2-fluoro-4-methoxybenzamide

N-[[3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-2-fluoro-4-methoxybenzamide (PubChem CID 140665510) has the molecular formula C31H32FN5O6 and a molecular weight of 589.62 g/mol. Its IUPAC name is N-[[3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-2-fluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-2-fluoro-4-methoxybenzamide
• PubChem CID: 140665510
• Molecular Formula: C31H32FN5O6
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.23
• IUPAC Name: N-[[3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-2-fluoro-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)C3=Cc2[nH]c(C)c(CCC(=O)N3CCOCC3)c2C)c(F)c1
• InChI: InChI=1S/C31H32FN5O6/c1-17-21(8-9-28(38)37-10-12-43-13-11-37)18(2)33-26(17)16-24-22-6-4-19(14-27(22)35-30(24)40)34-31(41)36-29(39)23-7-5-20(42-3)15-25(23)32/h4-7,14-16,33H,8-13H2,1-3H3,(H,35,40)(H2,34,36,39,41)
• InChIKey: JWFVSAJXAAUKIH-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 141.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
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-[[3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-2-fluoro-4-methoxybenzamide?

The IUPAC name of N-[[3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-2-fluoro-4-methoxybenzamide (CID 140665510) is N-[[3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-2-fluoro-4-methoxybenzamide.

What is the SMILES notation for N-[[3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-2-fluoro-4-methoxybenzamide?

The canonical SMILES for N-[[3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-2-fluoro-4-methoxybenzamide is COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)C3=Cc2[nH]c(C)c(CCC(=O)N3CCOCC3)c2C)c(F)c1.

What is the InChIKey of N-[[3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-2-fluoro-4-methoxybenzamide?

The InChIKey is JWFVSAJXAAUKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O6/c1-17-21(8-9-28(38)37-10-12-43-13-11-37)18(2)33-26(17)16-24-22-6-4-19(14-27(22)35-30(24)40)34-31(41)36-29(39)23-7-5-20(42-3)15-25(23)32/h4-7,14-16,33H,8-13H2,1-3H3,(H,35,40)(H2,34,36,39,41).

What are the key properties of N-[[3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-2-fluoro-4-methoxybenzamide?

N-[[3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-2-fluoro-4-methoxybenzamide has a molecular weight of 589.62 g/mol, XLogP of 4.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]carbamoyl]-2-fluoro-4-methoxybenzamide is sourced from PubChem (CID 140665510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).