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

C30H26N4O3 — CID 54597662

IUPACethyl (3'R,4'R,11S)-3'-cyano-4'-(4-methoxyphenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)CN(C)[C@@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C30H26N4O3/c1-4-37-28(35)29(18-31)23(19-13-15-20(36-3)16-14-19)17-34(2)30(29)22-10-6-5-9-21(22)26-27(30)33-25-12-8-7-11-24(25)32-26/h5-16,23H,4,17H2,1-3H3/t23-,29+,30-/m1/s1
InChIKeyNMHFXECRNAIJHB-GOQOSDJISA-N
MW490.56 g/mol
LogP4.66
Rot. Bonds4

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

ethyl (3'R,4'R,11S)-3'-cyano-4'-(4-methoxyphenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate (PubChem CID 54597662) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is ethyl (3'R,4'R,11S)-3'-cyano-4'-(4-methoxyphenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3'R,4'R,11S)-3'-cyano-4'-(4-methoxyphenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
PubChem CID54597662
Molecular FormulaC30H26N4O3
Molecular Weight490.56 g/mol
Exact Mass490.20
IUPAC Nameethyl (3'R,4'R,11S)-3'-cyano-4'-(4-methoxyphenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)CN(C)[C@@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C30H26N4O3/c1-4-37-28(35)29(18-31)23(19-13-15-20(36-3)16-14-19)17-34(2)30(29)22-10-6-5-9-21(22)26-27(30)33-25-12-8-7-11-24(25)32-26/h5-16,23H,4,17H2,1-3H3/t23-,29+,30-/m1/s1
InChIKeyNMHFXECRNAIJHB-GOQOSDJISA-N
XLogP4.66
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3'R,4'R,11S)-3'-cyano-4'-(4-methoxyphenyl)-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'-(4-methoxyphenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate (CID 54597662) is ethyl (3'R,4'R,11S)-3'-cyano-4'-(4-methoxyphenyl)-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'-(4-methoxyphenyl)-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'-(4-methoxyphenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate is CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)CN(C)[C@@]12c1ccccc1-c1nc3ccccc3nc12.
What is the InChIKey of ethyl (3'R,4'R,11S)-3'-cyano-4'-(4-methoxyphenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate?
The InChIKey is NMHFXECRNAIJHB-GOQOSDJISA-N. The full InChI is InChI=1S/C30H26N4O3/c1-4-37-28(35)29(18-31)23(19-13-15-20(36-3)16-14-19)17-34(2)30(29)22-10-6-5-9-21(22)26-27(30)33-25-12-8-7-11-24(25)32-26/h5-16,23H,4,17H2,1-3H3/t23-,29+,30-/m1/s1.
What are the key properties of ethyl (3'R,4'R,11S)-3'-cyano-4'-(4-methoxyphenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate?
ethyl (3'R,4'R,11S)-3'-cyano-4'-(4-methoxyphenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3'R,4'R,11S)-3'-cyano-4'-(4-methoxyphenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 54597662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).