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

C29H23ClN4O2 — CID 54597605

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

ethyl (3'R,4'R,11S)-4'-(3-chlorophenyl)-3'-cyano-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate (PubChem CID 54597605) has the molecular formula C29H23ClN4O2 and a molecular weight of 494.98 g/mol. Its IUPAC name is ethyl (3'R,4'R,11S)-4'-(3-chlorophenyl)-3'-cyano-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate.

Molecular Properties

• Compound Name: ethyl (3'R,4'R,11S)-4'-(3-chlorophenyl)-3'-cyano-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
• PubChem CID: 54597605
• Molecular Formula: C29H23ClN4O2
• Molecular Weight: 494.98 g/mol
• Exact Mass: 494.15
• IUPAC Name: ethyl (3'R,4'R,11S)-4'-(3-chlorophenyl)-3'-cyano-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
• SMILES: CCOC(=O)[C@]1(C#N)[C@@H](c2cccc(Cl)c2)CN(C)[C@@]12c1ccccc1-c1nc3ccccc3nc12
• InChI: InChI=1S/C29H23ClN4O2/c1-3-36-27(35)28(17-31)22(18-9-8-10-19(30)15-18)16-34(2)29(28)21-12-5-4-11-20(21)25-26(29)33-24-14-7-6-13-23(24)32-25/h4-15,22H,3,16H2,1-2H3/t22-,28+,29-/m1/s1
• InChIKey: IXBWNLFCXKKQLM-MXUAVAHLSA-N
• XLogP: 5.31
• TPSA: 79.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (3'R,4'R,11S)-4'-(3-chlorophenyl)-3'-cyano-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate (CID 54597605) is ethyl (3'R,4'R,11S)-4'-(3-chlorophenyl)-3'-cyano-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate.

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

The canonical SMILES for ethyl (3'R,4'R,11S)-4'-(3-chlorophenyl)-3'-cyano-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate is CCOC(=O)[C@]1(C#N)[C@@H](c2cccc(Cl)c2)CN(C)[C@@]12c1ccccc1-c1nc3ccccc3nc12.

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

The InChIKey is IXBWNLFCXKKQLM-MXUAVAHLSA-N. The full InChI is InChI=1S/C29H23ClN4O2/c1-3-36-27(35)28(17-31)22(18-9-8-10-19(30)15-18)16-34(2)29(28)21-12-5-4-11-20(21)25-26(29)33-24-14-7-6-13-23(24)32-25/h4-15,22H,3,16H2,1-2H3/t22-,28+,29-/m1/s1.

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

ethyl (3'R,4'R,11S)-4'-(3-chlorophenyl)-3'-cyano-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate has a molecular weight of 494.98 g/mol, XLogP of 5.31, 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'R,11S)-4'-(3-chlorophenyl)-3'-cyano-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 54597605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).