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

C29H24N4O2 — CID 54597660

IUPACethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-phenylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)CN(C)[C@@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C29H24N4O2/c1-3-35-27(34)28(18-30)22(19-11-5-4-6-12-19)17-33(2)29(28)21-14-8-7-13-20(21)25-26(29)32-24-16-10-9-15-23(24)31-25/h4-16,22H,3,17H2,1-2H3/t22-,28+,29-/m1/s1
InChIKeyKJIPWEPFVBVMRD-MXUAVAHLSA-N
MW460.54 g/mol
LogP4.66
Rot. Bonds3

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

ethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-phenylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate (PubChem CID 54597660) has the molecular formula C29H24N4O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is ethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-phenylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-phenylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
PubChem CID54597660
Molecular FormulaC29H24N4O2
Molecular Weight460.54 g/mol
Exact Mass460.19
IUPAC Nameethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-phenylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)CN(C)[C@@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C29H24N4O2/c1-3-35-27(34)28(18-30)22(19-11-5-4-6-12-19)17-33(2)29(28)21-14-8-7-13-20(21)25-26(29)32-24-16-10-9-15-23(24)31-25/h4-16,22H,3,17H2,1-2H3/t22-,28+,29-/m1/s1
InChIKeyKJIPWEPFVBVMRD-MXUAVAHLSA-N
XLogP4.66
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-phenylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate?
The IUPAC name of ethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-phenylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate (CID 54597660) is ethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-phenylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate.
What is the SMILES notation for ethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-phenylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate?
The canonical SMILES for ethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-phenylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate is CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)CN(C)[C@@]12c1ccccc1-c1nc3ccccc3nc12.
What is the InChIKey of ethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-phenylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate?
The InChIKey is KJIPWEPFVBVMRD-MXUAVAHLSA-N. The full InChI is InChI=1S/C29H24N4O2/c1-3-35-27(34)28(18-30)22(19-11-5-4-6-12-19)17-33(2)29(28)21-14-8-7-13-20(21)25-26(29)32-24-16-10-9-15-23(24)31-25/h4-16,22H,3,17H2,1-2H3/t22-,28+,29-/m1/s1.
What are the key properties of ethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-phenylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate?
ethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-phenylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate has a molecular weight of 460.54 g/mol, XLogP of 4.66, 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-1'-methyl-4'-phenylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 54597660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).