N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-fluoro-N-propyl-1H-indole-2-carboxamide

C31H34FN5O3 — CID 167158571

About N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-fluoro-N-propyl-1H-indole-2-carboxamide

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-fluoro-N-propyl-1H-indole-2-carboxamide (PubChem CID 167158571) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-fluoro-N-propyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-fluoro-N-propyl-1H-indole-2-carboxamide
• PubChem CID: 167158571
• Molecular Formula: C31H34FN5O3
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.26
• IUPAC Name: N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-fluoro-N-propyl-1H-indole-2-carboxamide
• SMILES: CCCN(C(=O)c1cc2c(F)cccc2[nH]1)[C@@H](CCC(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C31H34FN5O3/c1-4-14-36(28(38)26-15-21-23(32)9-7-11-24(21)34-26)27(13-12-19(2)3)29(39)37-18-31(16-20(37)17-33)22-8-5-6-10-25(22)35-30(31)40/h5-11,15,19-20,27,34H,4,12-14,16,18H2,1-3H3,(H,35,40)/t20-,27-,31-/m0/s1
• InChIKey: SVXRJQYLNJFXOV-WGXALEHPSA-N
• XLogP: 4.98
• TPSA: 109.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-fluoro-N-propyl-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-fluoro-N-propyl-1H-indole-2-carboxamide (CID 167158571) is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-fluoro-N-propyl-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-fluoro-N-propyl-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-fluoro-N-propyl-1H-indole-2-carboxamide is CCCN(C(=O)c1cc2c(F)cccc2[nH]1)[C@@H](CCC(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.

What is the InChIKey of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-fluoro-N-propyl-1H-indole-2-carboxamide?

The InChIKey is SVXRJQYLNJFXOV-WGXALEHPSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-4-14-36(28(38)26-15-21-23(32)9-7-11-24(21)34-26)27(13-12-19(2)3)29(39)37-18-31(16-20(37)17-33)22-8-5-6-10-25(22)35-30(31)40/h5-11,15,19-20,27,34H,4,12-14,16,18H2,1-3H3,(H,35,40)/t20-,27-,31-/m0/s1.

What are the key properties of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-fluoro-N-propyl-1H-indole-2-carboxamide?

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-fluoro-N-propyl-1H-indole-2-carboxamide has a molecular weight of 543.64 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-fluoro-N-propyl-1H-indole-2-carboxamide is sourced from PubChem (CID 167158571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).