2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate

C21H21N3O5 — CID 3711505

IUPAC2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate
SMILESC=CCN1C(=O)C2(C(C#N)=C(N)OC(C)=C2C(=O)OCCOC)c2ccccc21
InChIInChI=1S/C21H21N3O5/c1-4-9-24-16-8-6-5-7-14(16)21(20(24)26)15(12-22)18(23)29-13(2)17(21)19(25)28-11-10-27-3/h4-8H,1,9-11,23H2,2-3H3
InChIKeyVTSLKKVLWKNHQZ-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.64
Rot. Bonds6

About 2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate

2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate (PubChem CID 3711505) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate
PubChem CID3711505
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate
SMILESC=CCN1C(=O)C2(C(C#N)=C(N)OC(C)=C2C(=O)OCCOC)c2ccccc21
InChIInChI=1S/C21H21N3O5/c1-4-9-24-16-8-6-5-7-14(16)21(20(24)26)15(12-22)18(23)29-13(2)17(21)19(25)28-11-10-27-3/h4-8H,1,9-11,23H2,2-3H3
InChIKeyVTSLKKVLWKNHQZ-UHFFFAOYSA-N
XLogP1.64
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of 2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate (CID 3711505) is 2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for 2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate is C=CCN1C(=O)C2(C(C#N)=C(N)OC(C)=C2C(=O)OCCOC)c2ccccc21.
What is the InChIKey of 2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is VTSLKKVLWKNHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-4-9-24-16-8-6-5-7-14(16)21(20(24)26)15(12-22)18(23)29-13(2)17(21)19(25)28-11-10-27-3/h4-8H,1,9-11,23H2,2-3H3.
What are the key properties of 2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate?
2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 3711505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).