dimethyl 2'-(3-chlorophenyl)-1-methyl-2-oxospiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate

C22H21ClN2O6 — CID 71490412

IUPACdimethyl 2'-(3-chlorophenyl)-1-methyl-2-oxospiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCON(c2cccc(Cl)c2)C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H21ClN2O6/c1-24-17-10-5-4-9-16(17)22(18(24)26)21(19(27)29-2,20(28)30-3)11-12-31-25(22)15-8-6-7-14(23)13-15/h4-10,13H,11-12H2,1-3H3
InChIKeySZLHUUCKUJJIKD-UHFFFAOYSA-N
MW444.87 g/mol
LogP2.69
Rot. Bonds3

About dimethyl 2'-(3-chlorophenyl)-1-methyl-2-oxospiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate

dimethyl 2'-(3-chlorophenyl)-1-methyl-2-oxospiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate (PubChem CID 71490412) has the molecular formula C22H21ClN2O6 and a molecular weight of 444.87 g/mol. Its IUPAC name is dimethyl 2'-(3-chlorophenyl)-1-methyl-2-oxospiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2'-(3-chlorophenyl)-1-methyl-2-oxospiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate
PubChem CID71490412
Molecular FormulaC22H21ClN2O6
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Namedimethyl 2'-(3-chlorophenyl)-1-methyl-2-oxospiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCON(c2cccc(Cl)c2)C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H21ClN2O6/c1-24-17-10-5-4-9-16(17)22(18(24)26)21(19(27)29-2,20(28)30-3)11-12-31-25(22)15-8-6-7-14(23)13-15/h4-10,13H,11-12H2,1-3H3
InChIKeySZLHUUCKUJJIKD-UHFFFAOYSA-N
XLogP2.69
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2'-(3-chlorophenyl)-1-methyl-2-oxospiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate?
The IUPAC name of dimethyl 2'-(3-chlorophenyl)-1-methyl-2-oxospiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate (CID 71490412) is dimethyl 2'-(3-chlorophenyl)-1-methyl-2-oxospiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate.
What is the SMILES notation for dimethyl 2'-(3-chlorophenyl)-1-methyl-2-oxospiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate?
The canonical SMILES for dimethyl 2'-(3-chlorophenyl)-1-methyl-2-oxospiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate is COC(=O)C1(C(=O)OC)CCON(c2cccc(Cl)c2)C12C(=O)N(C)c1ccccc12.
What is the InChIKey of dimethyl 2'-(3-chlorophenyl)-1-methyl-2-oxospiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate?
The InChIKey is SZLHUUCKUJJIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O6/c1-24-17-10-5-4-9-16(17)22(18(24)26)21(19(27)29-2,20(28)30-3)11-12-31-25(22)15-8-6-7-14(23)13-15/h4-10,13H,11-12H2,1-3H3.
What are the key properties of dimethyl 2'-(3-chlorophenyl)-1-methyl-2-oxospiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate?
dimethyl 2'-(3-chlorophenyl)-1-methyl-2-oxospiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate has a molecular weight of 444.87 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2'-(3-chlorophenyl)-1-methyl-2-oxospiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate is sourced from PubChem (CID 71490412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).