3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetamide

C46H40F2N6O9 — CID 158447474

About 3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetamide

3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetamide (PubChem CID 158447474) has the molecular formula C46H40F2N6O9 and a molecular weight of 858.86 g/mol. Its IUPAC name is 3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetamide.

Molecular Properties

• Compound Name: 3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetamide
• PubChem CID: 158447474
• Molecular Formula: C46H40F2N6O9
• Molecular Weight: 858.86 g/mol
• Exact Mass: 858.28
• IUPAC Name: 3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetamide
• SMILES: O=C(NCC1CCN(C(=O)c2ccccc2)C1)C(=O)c1c[nH]c2c(C(=O)O)ccc(F)c12.O=Cc1ccc(F)c2c(C(=O)C(=O)NCC3CCN(C(=O)c4ccccc4)C3)c[nH]c12
• InChI: InChI=1S/C23H20FN3O5.C23H20FN3O4/c24-17-7-6-15(23(31)32)19-18(17)16(11-25-19)20(28)21(29)26-10-13-8-9-27(12-13)22(30)14-4-2-1-3-5-14;24-18-7-6-16(13-28)20-19(18)17(11-25-20)21(29)22(30)26-10-14-8-9-27(12-14)23(31)15-4-2-1-3-5-15/h1-7,11,13,25H,8-10,12H2,(H,26,29)(H,31,32);1-7,11,13-14,25H,8-10,12H2,(H,26,30)
• InChIKey: HDOJDBZYWDEZCN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 218.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.86
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetamide?

The IUPAC name of 3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetamide (CID 158447474) is 3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetamide.

What is the SMILES notation for 3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetamide?

The canonical SMILES for 3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetamide is O=C(NCC1CCN(C(=O)c2ccccc2)C1)C(=O)c1c[nH]c2c(C(=O)O)ccc(F)c12.O=Cc1ccc(F)c2c(C(=O)C(=O)NCC3CCN(C(=O)c4ccccc4)C3)c[nH]c12.

What is the InChIKey of 3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetamide?

The InChIKey is HDOJDBZYWDEZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O5.C23H20FN3O4/c24-17-7-6-15(23(31)32)19-18(17)16(11-25-19)20(28)21(29)26-10-13-8-9-27(12-13)22(30)14-4-2-1-3-5-14;24-18-7-6-16(13-28)20-19(18)17(11-25-20)21(29)22(30)26-10-14-8-9-27(12-14)23(31)15-4-2-1-3-5-15/h1-7,11,13,25H,8-10,12H2,(H,26,29)(H,31,32);1-7,11,13-14,25H,8-10,12H2,(H,26,30).

What are the key properties of 3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetamide?

3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetamide has a molecular weight of 858.86 g/mol, XLogP of 5.05, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1-benzoylpyrrolidin-3-yl)methylamino]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylic acid;N-[(1-benzoylpyrrolidin-3-yl)methyl]-2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetamide is sourced from PubChem (CID 158447474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).