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

C22H21N3O6 — CID 3722965

IUPACprop-2-enyl 6'-amino-5'-cyano-1-(2-ethoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(CC(=O)OCC)c1ccccc12
InChIInChI=1S/C22H21N3O6/c1-4-10-30-20(27)18-13(3)31-19(24)15(11-23)22(18)14-8-6-7-9-16(14)25(21(22)28)12-17(26)29-5-2/h4,6-9H,1,5,10,12,24H2,2-3H3
InChIKeyWDSHPPHWXDBRIP-UHFFFAOYSA-N
MW423.43 g/mol
LogP1.56
Rot. Bonds6

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

prop-2-enyl 6'-amino-5'-cyano-1-(2-ethoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (PubChem CID 3722965) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is prop-2-enyl 6'-amino-5'-cyano-1-(2-ethoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6'-amino-5'-cyano-1-(2-ethoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
PubChem CID3722965
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Nameprop-2-enyl 6'-amino-5'-cyano-1-(2-ethoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(CC(=O)OCC)c1ccccc12
InChIInChI=1S/C22H21N3O6/c1-4-10-30-20(27)18-13(3)31-19(24)15(11-23)22(18)14-8-6-7-9-16(14)25(21(22)28)12-17(26)29-5-2/h4,6-9H,1,5,10,12,24H2,2-3H3
InChIKeyWDSHPPHWXDBRIP-UHFFFAOYSA-N
XLogP1.56
TPSA131.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6'-amino-5'-cyano-1-(2-ethoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of prop-2-enyl 6'-amino-5'-cyano-1-(2-ethoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (CID 3722965) is prop-2-enyl 6'-amino-5'-cyano-1-(2-ethoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for prop-2-enyl 6'-amino-5'-cyano-1-(2-ethoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for prop-2-enyl 6'-amino-5'-cyano-1-(2-ethoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(CC(=O)OCC)c1ccccc12.
What is the InChIKey of prop-2-enyl 6'-amino-5'-cyano-1-(2-ethoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is WDSHPPHWXDBRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-4-10-30-20(27)18-13(3)31-19(24)15(11-23)22(18)14-8-6-7-9-16(14)25(21(22)28)12-17(26)29-5-2/h4,6-9H,1,5,10,12,24H2,2-3H3.
What are the key properties of prop-2-enyl 6'-amino-5'-cyano-1-(2-ethoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
prop-2-enyl 6'-amino-5'-cyano-1-(2-ethoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 423.43 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6'-amino-5'-cyano-1-(2-ethoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 3722965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).