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

C21H21N3O6 — CID 3156119

IUPACethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)N(C)c3ccccc32)C(C#N)=C(N)O1
InChIInChI=1S/C21H21N3O6/c1-4-28-16(25)10-15-17(19(26)29-5-2)21(13(11-22)18(23)30-15)12-8-6-7-9-14(12)24(3)20(21)27/h6-9H,4-5,10,23H2,1-3H3
InChIKeyCNYLKWLLUTWCGR-UHFFFAOYSA-N
MW411.41 g/mol
LogP1.40
Rot. Bonds5

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

ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (PubChem CID 3156119) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
PubChem CID3156119
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Nameethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)N(C)c3ccccc32)C(C#N)=C(N)O1
InChIInChI=1S/C21H21N3O6/c1-4-28-16(25)10-15-17(19(26)29-5-2)21(13(11-22)18(23)30-15)12-8-6-7-9-14(12)24(3)20(21)27/h6-9H,4-5,10,23H2,1-3H3
InChIKeyCNYLKWLLUTWCGR-UHFFFAOYSA-N
XLogP1.40
TPSA131.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (CID 3156119) is ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is CCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)N(C)c3ccccc32)C(C#N)=C(N)O1.
What is the InChIKey of ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is CNYLKWLLUTWCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-4-28-16(25)10-15-17(19(26)29-5-2)21(13(11-22)18(23)30-15)12-8-6-7-9-14(12)24(3)20(21)27/h6-9H,4-5,10,23H2,1-3H3.
What are the key properties of ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6'-amino-5'-cyano-2'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 3156119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).