ethyl (3'R,4'S,11S)-3'-cyano-4'-(2-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate

C29H23FN4O2 — CID 54597606

About ethyl (3'R,4'S,11S)-3'-cyano-4'-(2-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate

ethyl (3'R,4'S,11S)-3'-cyano-4'-(2-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate (PubChem CID 54597606) has the molecular formula C29H23FN4O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is ethyl (3'R,4'S,11S)-3'-cyano-4'-(2-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate.

Molecular Properties

• Compound Name: ethyl (3'R,4'S,11S)-3'-cyano-4'-(2-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
• PubChem CID: 54597606
• Molecular Formula: C29H23FN4O2
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.18
• IUPAC Name: ethyl (3'R,4'S,11S)-3'-cyano-4'-(2-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
• SMILES: CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2F)CN(C)[C@@]12c1ccccc1-c1nc3ccccc3nc12
• InChI: InChI=1S/C29H23FN4O2/c1-3-36-27(35)28(17-31)21(18-10-5-7-13-22(18)30)16-34(2)29(28)20-12-6-4-11-19(20)25-26(29)33-24-15-9-8-14-23(24)32-25/h4-15,21H,3,16H2,1-2H3/t21-,28+,29-/m1/s1
• InChIKey: JAISCPWEIPQBAN-SPTGULJVSA-N
• XLogP: 4.80
• TPSA: 79.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3'R,4'S,11S)-3'-cyano-4'-(2-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate?

The IUPAC name of ethyl (3'R,4'S,11S)-3'-cyano-4'-(2-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate (CID 54597606) is ethyl (3'R,4'S,11S)-3'-cyano-4'-(2-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate.

What is the SMILES notation for ethyl (3'R,4'S,11S)-3'-cyano-4'-(2-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate?

The canonical SMILES for ethyl (3'R,4'S,11S)-3'-cyano-4'-(2-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate is CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2F)CN(C)[C@@]12c1ccccc1-c1nc3ccccc3nc12.

What is the InChIKey of ethyl (3'R,4'S,11S)-3'-cyano-4'-(2-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate?

The InChIKey is JAISCPWEIPQBAN-SPTGULJVSA-N. The full InChI is InChI=1S/C29H23FN4O2/c1-3-36-27(35)28(17-31)21(18-10-5-7-13-22(18)30)16-34(2)29(28)20-12-6-4-11-19(20)25-26(29)33-24-15-9-8-14-23(24)32-25/h4-15,21H,3,16H2,1-2H3/t21-,28+,29-/m1/s1.

What are the key properties of ethyl (3'R,4'S,11S)-3'-cyano-4'-(2-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate?

ethyl (3'R,4'S,11S)-3'-cyano-4'-(2-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3'R,4'S,11S)-3'-cyano-4'-(2-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 54597606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).