(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C25H21ClF2N4O4 — CID 118322376

About (2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322376) has the molecular formula C25H21ClF2N4O4 and a molecular weight of 514.92 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 118322376
• Molecular Formula: C25H21ClF2N4O4
• Molecular Weight: 514.92 g/mol
• Exact Mass: 514.12
• IUPAC Name: (2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-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)c2ccc(N=C=O)cc12
• InChI: InChI=1S/C25H21ClF2N4O4/c1-14(34)19-11-31(21-6-5-17(30-13-33)8-18(19)21)12-23(35)32-10-16(27)7-22(32)25(36)29-9-15-3-2-4-20(26)24(15)28/h2-6,8,11,16,22H,7,9-10,12H2,1H3,(H,29,36)/t16-,22+/m1/s1
• InChIKey: SMBYCUBZTAUWIA-ZHRRBRCNSA-N
• XLogP: 3.86
• TPSA: 100.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.92
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322376) is (2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-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-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-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)c2ccc(N=C=O)cc12.

What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is SMBYCUBZTAUWIA-ZHRRBRCNSA-N. The full InChI is InChI=1S/C25H21ClF2N4O4/c1-14(34)19-11-31(21-6-5-17(30-13-33)8-18(19)21)12-23(35)32-10-16(27)7-22(32)25(36)29-9-15-3-2-4-20(26)24(15)28/h2-6,8,11,16,22H,7,9-10,12H2,1H3,(H,29,36)/t16-,22+/m1/s1.

What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 514.92 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).