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

C29H23FN4O2 — CID 54597551

IUPACethyl (3'R,4'R,11S)-3'-cyano-4'-(3-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H](c2cccc(F)c2)CN(C)[C@@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C29H23FN4O2/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
InChIKeyYUHVKJYDACAJPD-MXUAVAHLSA-N
MW478.53 g/mol
LogP4.80
Rot. Bonds3

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

ethyl (3'R,4'R,11S)-3'-cyano-4'-(3-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate (PubChem CID 54597551) has the molecular formula C29H23FN4O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is ethyl (3'R,4'R,11S)-3'-cyano-4'-(3-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3'R,4'R,11S)-3'-cyano-4'-(3-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
PubChem CID54597551
Molecular FormulaC29H23FN4O2
Molecular Weight478.53 g/mol
Exact Mass478.18
IUPAC Nameethyl (3'R,4'R,11S)-3'-cyano-4'-(3-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H](c2cccc(F)c2)CN(C)[C@@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C29H23FN4O2/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
InChIKeyYUHVKJYDACAJPD-MXUAVAHLSA-N
XLogP4.80
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3'R,4'R,11S)-3'-cyano-4'-(3-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate?
The IUPAC name of ethyl (3'R,4'R,11S)-3'-cyano-4'-(3-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate (CID 54597551) is ethyl (3'R,4'R,11S)-3'-cyano-4'-(3-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate.
What is the SMILES notation for ethyl (3'R,4'R,11S)-3'-cyano-4'-(3-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate?
The canonical SMILES for ethyl (3'R,4'R,11S)-3'-cyano-4'-(3-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate is CCOC(=O)[C@]1(C#N)[C@@H](c2cccc(F)c2)CN(C)[C@@]12c1ccccc1-c1nc3ccccc3nc12.
What is the InChIKey of ethyl (3'R,4'R,11S)-3'-cyano-4'-(3-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate?
The InChIKey is YUHVKJYDACAJPD-MXUAVAHLSA-N. The full InChI is InChI=1S/C29H23FN4O2/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)-3'-cyano-4'-(3-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate?
ethyl (3'R,4'R,11S)-3'-cyano-4'-(3-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'R,11S)-3'-cyano-4'-(3-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 54597551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).