(2S,4R)-1-[2-[3-acetyl-6-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C28H23ClF2N4O6 — CID 118332587

About (2S,4R)-1-[2-[3-acetyl-6-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-6-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118332587) has the molecular formula C28H23ClF2N4O6 and a molecular weight of 584.96 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-6-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 118332587
• Molecular Formula: C28H23ClF2N4O6
• Molecular Weight: 584.96 g/mol
• Exact Mass: 584.13
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-6-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(Nc3c(O)c(=O)c3=O)ccc12
• InChI: InChI=1S/C28H23ClF2N4O6/c1-13(36)18-11-34(20-8-16(5-6-17(18)20)33-24-25(38)27(40)26(24)39)12-22(37)35-10-15(30)7-21(35)28(41)32-9-14-3-2-4-19(29)23(14)31/h2-6,8,11,15,21,33,38H,7,9-10,12H2,1H3,(H,32,41)/t15-,21+/m1/s1
• InChIKey: HMFZCSAKLPBUFR-VFNWGFHPSA-N
• XLogP: 2.94
• TPSA: 137.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.96
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118332587) is (2S,4R)-1-[2-[3-acetyl-6-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-6-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(Nc3c(O)c(=O)c3=O)ccc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is HMFZCSAKLPBUFR-VFNWGFHPSA-N. The full InChI is InChI=1S/C28H23ClF2N4O6/c1-13(36)18-11-34(20-8-16(5-6-17(18)20)33-24-25(38)27(40)26(24)39)12-22(37)35-10-15(30)7-21(35)28(41)32-9-14-3-2-4-19(29)23(14)31/h2-6,8,11,15,21,33,38H,7,9-10,12H2,1H3,(H,32,41)/t15-,21+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-6-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 584.96 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-6-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118332587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).