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

C29H23N5O4 — CID 54597608

IUPACethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-(4-nitrophenyl)spiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)CN(C)[C@@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C29H23N5O4/c1-3-38-27(35)28(17-30)22(18-12-14-19(15-13-18)34(36)37)16-33(2)29(28)21-9-5-4-8-20(21)25-26(29)32-24-11-7-6-10-23(24)31-25/h4-15,22H,3,16H2,1-2H3/t22-,28+,29-/m1/s1
InChIKeyUZLDMAXPRRRYRY-MXUAVAHLSA-N
MW505.53 g/mol
LogP4.56
Rot. Bonds4

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

ethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-(4-nitrophenyl)spiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate (PubChem CID 54597608) has the molecular formula C29H23N5O4 and a molecular weight of 505.53 g/mol. Its IUPAC name is ethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-(4-nitrophenyl)spiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-(4-nitrophenyl)spiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
PubChem CID54597608
Molecular FormulaC29H23N5O4
Molecular Weight505.53 g/mol
Exact Mass505.18
IUPAC Nameethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-(4-nitrophenyl)spiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)CN(C)[C@@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C29H23N5O4/c1-3-38-27(35)28(17-30)22(18-12-14-19(15-13-18)34(36)37)16-33(2)29(28)21-9-5-4-8-20(21)25-26(29)32-24-11-7-6-10-23(24)31-25/h4-15,22H,3,16H2,1-2H3/t22-,28+,29-/m1/s1
InChIKeyUZLDMAXPRRRYRY-MXUAVAHLSA-N
XLogP4.56
TPSA122.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-(4-nitrophenyl)spiro[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'-(4-nitrophenyl)spiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate (CID 54597608) is ethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-(4-nitrophenyl)spiro[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'-(4-nitrophenyl)spiro[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'-(4-nitrophenyl)spiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate is CCOC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)CN(C)[C@@]12c1ccccc1-c1nc3ccccc3nc12.
What is the InChIKey of ethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-(4-nitrophenyl)spiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate?
The InChIKey is UZLDMAXPRRRYRY-MXUAVAHLSA-N. The full InChI is InChI=1S/C29H23N5O4/c1-3-38-27(35)28(17-30)22(18-12-14-19(15-13-18)34(36)37)16-33(2)29(28)21-9-5-4-8-20(21)25-26(29)32-24-11-7-6-10-23(24)31-25/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-1'-methyl-4'-(4-nitrophenyl)spiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate?
ethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-(4-nitrophenyl)spiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate has a molecular weight of 505.53 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3'R,4'R,11S)-3'-cyano-1'-methyl-4'-(4-nitrophenyl)spiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 54597608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).