2-methoxyethyl 6'-amino-5'-cyano-1-(2-methoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

C21H21N3O7 — CID 3603942

IUPAC2-methoxyethyl 6'-amino-5'-cyano-1-(2-methoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCOCCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(CC(=O)OC)c1ccccc12
InChIInChI=1S/C21H21N3O7/c1-12-17(19(26)30-9-8-28-2)21(14(10-22)18(23)31-12)13-6-4-5-7-15(13)24(20(21)27)11-16(25)29-3/h4-7H,8-9,11,23H2,1-3H3
InChIKeyALKRYPVLWJXNLO-UHFFFAOYSA-N
MW427.41 g/mol
LogP0.63
Rot. Bonds6

About 2-methoxyethyl 6'-amino-5'-cyano-1-(2-methoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

2-methoxyethyl 6'-amino-5'-cyano-1-(2-methoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (PubChem CID 3603942) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is 2-methoxyethyl 6'-amino-5'-cyano-1-(2-methoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6'-amino-5'-cyano-1-(2-methoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
PubChem CID3603942
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Name2-methoxyethyl 6'-amino-5'-cyano-1-(2-methoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCOCCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(CC(=O)OC)c1ccccc12
InChIInChI=1S/C21H21N3O7/c1-12-17(19(26)30-9-8-28-2)21(14(10-22)18(23)31-12)13-6-4-5-7-15(13)24(20(21)27)11-16(25)29-3/h4-7H,8-9,11,23H2,1-3H3
InChIKeyALKRYPVLWJXNLO-UHFFFAOYSA-N
XLogP0.63
TPSA141.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6'-amino-5'-cyano-1-(2-methoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of 2-methoxyethyl 6'-amino-5'-cyano-1-(2-methoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (CID 3603942) is 2-methoxyethyl 6'-amino-5'-cyano-1-(2-methoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6'-amino-5'-cyano-1-(2-methoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for 2-methoxyethyl 6'-amino-5'-cyano-1-(2-methoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is COCCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(CC(=O)OC)c1ccccc12.
What is the InChIKey of 2-methoxyethyl 6'-amino-5'-cyano-1-(2-methoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is ALKRYPVLWJXNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7/c1-12-17(19(26)30-9-8-28-2)21(14(10-22)18(23)31-12)13-6-4-5-7-15(13)24(20(21)27)11-16(25)29-3/h4-7H,8-9,11,23H2,1-3H3.
What are the key properties of 2-methoxyethyl 6'-amino-5'-cyano-1-(2-methoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
2-methoxyethyl 6'-amino-5'-cyano-1-(2-methoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 427.41 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6'-amino-5'-cyano-1-(2-methoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 3603942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).