1-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide

C28H27FN4O3 — CID 168757724

About 1-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide

1-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide (PubChem CID 168757724) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 1-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide
• PubChem CID: 168757724
• Molecular Formula: C28H27FN4O3
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.21
• IUPAC Name: 1-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide
• SMILES: C#C[C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)(C)F)n1c(C(N)=O)cc3ccccc31)C(=O)Nc1ccccc12
• InChI: InChI=1S/C28H27FN4O3/c1-4-18-14-28(19-10-6-7-11-20(19)31-26(28)36)16-32(18)25(35)23(15-27(2,3)29)33-21-12-8-5-9-17(21)13-22(33)24(30)34/h1,5-13,18,23H,14-16H2,2-3H3,(H2,30,34)(H,31,36)/t18-,23+,28+/m1/s1
• InChIKey: UGFLJCSQLCBHHD-CLAHJSNCSA-N
• XLogP: 3.54
• TPSA: 97.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide?

The IUPAC name of 1-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide (CID 168757724) is 1-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide.

What is the SMILES notation for 1-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide?

The canonical SMILES for 1-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide is C#C[C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)(C)F)n1c(C(N)=O)cc3ccccc31)C(=O)Nc1ccccc12.

What is the InChIKey of 1-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide?

The InChIKey is UGFLJCSQLCBHHD-CLAHJSNCSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-4-18-14-28(19-10-6-7-11-20(19)31-26(28)36)16-32(18)25(35)23(15-27(2,3)29)33-21-12-8-5-9-17(21)13-22(33)24(30)34/h1,5-13,18,23H,14-16H2,2-3H3,(H2,30,34)(H,31,36)/t18-,23+,28+/m1/s1.

What are the key properties of 1-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide?

1-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide has a molecular weight of 486.55 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide is sourced from PubChem (CID 168757724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).