diethyl 5-methoxy-3',4'-dimethyl-3-oxospiro[1H-indole-2,6'-cyclohex-3-ene]-1',1'-dicarboxylate

C22H27NO6 — CID 23260513

IUPACdiethyl 5-methoxy-3',4'-dimethyl-3-oxospiro[1H-indole-2,6'-cyclohex-3-ene]-1',1'-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C(C)CC12Nc1ccc(OC)cc1C2=O
InChIInChI=1S/C22H27NO6/c1-6-28-19(25)21(20(26)29-7-2)11-13(3)14(4)12-22(21)18(24)16-10-15(27-5)8-9-17(16)23-22/h8-10,23H,6-7,11-12H2,1-5H3
InChIKeyLIVNBEDHGJFUNL-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.29
Rot. Bonds5

About diethyl 5-methoxy-3',4'-dimethyl-3-oxospiro[1H-indole-2,6'-cyclohex-3-ene]-1',1'-dicarboxylate

diethyl 5-methoxy-3',4'-dimethyl-3-oxospiro[1H-indole-2,6'-cyclohex-3-ene]-1',1'-dicarboxylate (PubChem CID 23260513) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is diethyl 5-methoxy-3',4'-dimethyl-3-oxospiro[1H-indole-2,6'-cyclohex-3-ene]-1',1'-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-methoxy-3',4'-dimethyl-3-oxospiro[1H-indole-2,6'-cyclohex-3-ene]-1',1'-dicarboxylate
PubChem CID23260513
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Namediethyl 5-methoxy-3',4'-dimethyl-3-oxospiro[1H-indole-2,6'-cyclohex-3-ene]-1',1'-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C(C)CC12Nc1ccc(OC)cc1C2=O
InChIInChI=1S/C22H27NO6/c1-6-28-19(25)21(20(26)29-7-2)11-13(3)14(4)12-22(21)18(24)16-10-15(27-5)8-9-17(16)23-22/h8-10,23H,6-7,11-12H2,1-5H3
InChIKeyLIVNBEDHGJFUNL-UHFFFAOYSA-N
XLogP3.29
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-methoxy-3',4'-dimethyl-3-oxospiro[1H-indole-2,6'-cyclohex-3-ene]-1',1'-dicarboxylate?
The IUPAC name of diethyl 5-methoxy-3',4'-dimethyl-3-oxospiro[1H-indole-2,6'-cyclohex-3-ene]-1',1'-dicarboxylate (CID 23260513) is diethyl 5-methoxy-3',4'-dimethyl-3-oxospiro[1H-indole-2,6'-cyclohex-3-ene]-1',1'-dicarboxylate.
What is the SMILES notation for diethyl 5-methoxy-3',4'-dimethyl-3-oxospiro[1H-indole-2,6'-cyclohex-3-ene]-1',1'-dicarboxylate?
The canonical SMILES for diethyl 5-methoxy-3',4'-dimethyl-3-oxospiro[1H-indole-2,6'-cyclohex-3-ene]-1',1'-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)=C(C)CC12Nc1ccc(OC)cc1C2=O.
What is the InChIKey of diethyl 5-methoxy-3',4'-dimethyl-3-oxospiro[1H-indole-2,6'-cyclohex-3-ene]-1',1'-dicarboxylate?
The InChIKey is LIVNBEDHGJFUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-6-28-19(25)21(20(26)29-7-2)11-13(3)14(4)12-22(21)18(24)16-10-15(27-5)8-9-17(16)23-22/h8-10,23H,6-7,11-12H2,1-5H3.
What are the key properties of diethyl 5-methoxy-3',4'-dimethyl-3-oxospiro[1H-indole-2,6'-cyclohex-3-ene]-1',1'-dicarboxylate?
diethyl 5-methoxy-3',4'-dimethyl-3-oxospiro[1H-indole-2,6'-cyclohex-3-ene]-1',1'-dicarboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-methoxy-3',4'-dimethyl-3-oxospiro[1H-indole-2,6'-cyclohex-3-ene]-1',1'-dicarboxylate is sourced from PubChem (CID 23260513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).