2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetic acid;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3R)-pyrrolidin-3-yl]methyl]benzamide

C44H40Br2F2N6O7 — CID 157465351

About 2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetic acid;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3R)-pyrrolidin-3-yl]methyl]benzamide

2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetic acid;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3R)-pyrrolidin-3-yl]methyl]benzamide (PubChem CID 157465351) has the molecular formula C44H40Br2F2N6O7 and a molecular weight of 962.64 g/mol. Its IUPAC name is 2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetic acid;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3R)-pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetic acid;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3R)-pyrrolidin-3-yl]methyl]benzamide
• PubChem CID: 157465351
• Molecular Formula: C44H40Br2F2N6O7
• Molecular Weight: 962.64 g/mol
• Exact Mass: 960.13
• IUPAC Name: 2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetic acid;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3R)-pyrrolidin-3-yl]methyl]benzamide
• SMILES: O=C(NC[C@@H]1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ccc(F)c23)C1)c1ccccc1.O=C(NC[C@@H]1CCNC1)c1ccccc1.O=C(O)C(=O)c1c[nH]c2c(Br)ccc(F)c12
• InChI: InChI=1S/C22H19BrFN3O3.C12H16N2O.C10H5BrFNO3/c23-16-6-7-17(24)18-15(11-25-19(16)18)20(28)22(30)27-9-8-13(12-27)10-26-21(29)14-4-2-1-3-5-14;15-12(11-4-2-1-3-5-11)14-9-10-6-7-13-8-10;11-5-1-2-6(12)7-4(3-13-8(5)7)9(14)10(15)16/h1-7,11,13,25H,8-10,12H2,(H,26,29);1-5,10,13H,6-9H2,(H,14,15);1-3,13H,(H,15,16)/t13-;10-;/m01./s1
• InChIKey: BUKHFJLATYHLFI-MDDQYDIGSA-N
• XLogP: 6.89
• TPSA: 193.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.64
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetic acid;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3R)-pyrrolidin-3-yl]methyl]benzamide?

The IUPAC name of 2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetic acid;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3R)-pyrrolidin-3-yl]methyl]benzamide (CID 157465351) is 2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetic acid;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3R)-pyrrolidin-3-yl]methyl]benzamide.

What is the SMILES notation for 2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetic acid;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3R)-pyrrolidin-3-yl]methyl]benzamide?

The canonical SMILES for 2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetic acid;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3R)-pyrrolidin-3-yl]methyl]benzamide is O=C(NC[C@@H]1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ccc(F)c23)C1)c1ccccc1.O=C(NC[C@@H]1CCNC1)c1ccccc1.O=C(O)C(=O)c1c[nH]c2c(Br)ccc(F)c12.

What is the InChIKey of 2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetic acid;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3R)-pyrrolidin-3-yl]methyl]benzamide?

The InChIKey is BUKHFJLATYHLFI-MDDQYDIGSA-N. The full InChI is InChI=1S/C22H19BrFN3O3.C12H16N2O.C10H5BrFNO3/c23-16-6-7-17(24)18-15(11-25-19(16)18)20(28)22(30)27-9-8-13(12-27)10-26-21(29)14-4-2-1-3-5-14;15-12(11-4-2-1-3-5-11)14-9-10-6-7-13-8-10;11-5-1-2-6(12)7-4(3-13-8(5)7)9(14)10(15)16/h1-7,11,13,25H,8-10,12H2,(H,26,29);1-5,10,13H,6-9H2,(H,14,15);1-3,13H,(H,15,16)/t13-;10-;/m01./s1.

What are the key properties of 2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetic acid;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3R)-pyrrolidin-3-yl]methyl]benzamide?

2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetic acid;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3R)-pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 962.64 g/mol, XLogP of 6.89, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetic acid;N-[[(3S)-1-[2-(7-bromo-4-fluoro-1H-indol-3-yl)-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide;N-[[(3R)-pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 157465351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).