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]-5-methylsulfonylindole-2-carboxamide

C29H29FN4O5S — CID 168757740

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]-5-methylsulfonylindole-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]-5-methylsulfonylindole-2-carboxamide (PubChem CID 168757740) has the molecular formula C29H29FN4O5S and a molecular weight of 564.64 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]-5-methylsulfonylindole-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]-5-methylsulfonylindole-2-carboxamide
• PubChem CID: 168757740
• Molecular Formula: C29H29FN4O5S
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.18
• 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]-5-methylsulfonylindole-2-carboxamide
• SMILES: C#C[C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)(C)F)n1c(C(N)=O)cc3cc(S(C)(=O)=O)ccc31)C(=O)Nc1ccccc12
• InChI: InChI=1S/C29H29FN4O5S/c1-5-18-14-29(20-8-6-7-9-21(20)32-27(29)37)16-33(18)26(36)24(15-28(2,3)30)34-22-11-10-19(40(4,38)39)12-17(22)13-23(34)25(31)35/h1,6-13,18,24H,14-16H2,2-4H3,(H2,31,35)(H,32,37)/t18-,24+,29+/m1/s1
• InChIKey: HFZCXDCOSXYSAI-MQUZVZANSA-N
• XLogP: 2.95
• TPSA: 131.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-5-methylsulfonylindole-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]-5-methylsulfonylindole-2-carboxamide (CID 168757740) 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]-5-methylsulfonylindole-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]-5-methylsulfonylindole-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]-5-methylsulfonylindole-2-carboxamide is C#C[C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)(C)F)n1c(C(N)=O)cc3cc(S(C)(=O)=O)ccc31)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]-5-methylsulfonylindole-2-carboxamide?

The InChIKey is HFZCXDCOSXYSAI-MQUZVZANSA-N. The full InChI is InChI=1S/C29H29FN4O5S/c1-5-18-14-29(20-8-6-7-9-21(20)32-27(29)37)16-33(18)26(36)24(15-28(2,3)30)34-22-11-10-19(40(4,38)39)12-17(22)13-23(34)25(31)35/h1,6-13,18,24H,14-16H2,2-4H3,(H2,31,35)(H,32,37)/t18-,24+,29+/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]-5-methylsulfonylindole-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]-5-methylsulfonylindole-2-carboxamide has a molecular weight of 564.64 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-5-methylsulfonylindole-2-carboxamide is sourced from PubChem (CID 168757740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).