Ethyl 1''-benzyl-1'-methyl-2''-oxodispiro[indeno[1,2-b]quinoxaline-11,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate

C36H30N4O3 — CID 139085446

IUPAC—
SMILESCCOC(=O)[C@@H]1CN(C)[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C36H30N4O3/c1-3-43-33(41)27-22-39(2)36(26-17-9-12-20-30(26)40(34(36)42)21-23-13-5-4-6-14-23)35(27)25-16-8-7-15-24(25)31-32(35)38-29-19-11-10-18-28(29)37-31/h4-20,27H,3,21-22H2,1-2H3/t27-,35+,36+/m0/s1
InChIKeyZYWVLGRQPHJHEL-MIKVKYOKSA-N
MW566.66 g/mol
LogP5.46
Rot. Bonds4

About Ethyl 1''-benzyl-1'-methyl-2''-oxodispiro[indeno[1,2-b]quinoxaline-11,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate

Ethyl 1''-benzyl-1'-methyl-2''-oxodispiro[indeno[1,2-b]quinoxaline-11,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate (PubChem CID 139085446) has the molecular formula C36H30N4O3 and a molecular weight of 566.66 g/mol.

Molecular Properties

Compound NameEthyl 1''-benzyl-1'-methyl-2''-oxodispiro[indeno[1,2-b]quinoxaline-11,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate
PubChem CID139085446
Molecular FormulaC36H30N4O3
Molecular Weight566.66 g/mol
Exact Mass566.23
IUPAC Name—
SMILESCCOC(=O)[C@@H]1CN(C)[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@]12c1ccccc1-c1nc3ccccc3nc12
InChIInChI=1S/C36H30N4O3/c1-3-43-33(41)27-22-39(2)36(26-17-9-12-20-30(26)40(34(36)42)21-23-13-5-4-6-14-23)35(27)25-16-8-7-15-24(25)31-32(35)38-29-19-11-10-18-28(29)37-31/h4-20,27H,3,21-22H2,1-2H3/t27-,35+,36+/m0/s1
InChIKeyZYWVLGRQPHJHEL-MIKVKYOKSA-N
XLogP5.46
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Ethyl 1''-benzyl-1'-methyl-2''-oxodispiro[indeno[1,2-b]quinoxaline-11,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate?
The IUPAC name of Ethyl 1''-benzyl-1'-methyl-2''-oxodispiro[indeno[1,2-b]quinoxaline-11,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate (CID 139085446) is not available.
What is the SMILES notation for Ethyl 1''-benzyl-1'-methyl-2''-oxodispiro[indeno[1,2-b]quinoxaline-11,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate?
The canonical SMILES for Ethyl 1''-benzyl-1'-methyl-2''-oxodispiro[indeno[1,2-b]quinoxaline-11,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate is CCOC(=O)[C@@H]1CN(C)[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@]12c1ccccc1-c1nc3ccccc3nc12.
What is the InChIKey of Ethyl 1''-benzyl-1'-methyl-2''-oxodispiro[indeno[1,2-b]quinoxaline-11,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate?
The InChIKey is ZYWVLGRQPHJHEL-MIKVKYOKSA-N. The full InChI is InChI=1S/C36H30N4O3/c1-3-43-33(41)27-22-39(2)36(26-17-9-12-20-30(26)40(34(36)42)21-23-13-5-4-6-14-23)35(27)25-16-8-7-15-24(25)31-32(35)38-29-19-11-10-18-28(29)37-31/h4-20,27H,3,21-22H2,1-2H3/t27-,35+,36+/m0/s1.
What are the key properties of Ethyl 1''-benzyl-1'-methyl-2''-oxodispiro[indeno[1,2-b]quinoxaline-11,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate?
Ethyl 1''-benzyl-1'-methyl-2''-oxodispiro[indeno[1,2-b]quinoxaline-11,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate has a molecular weight of 566.66 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 1''-benzyl-1'-methyl-2''-oxodispiro[indeno[1,2-b]quinoxaline-11,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate is sourced from PubChem (CID 139085446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).