ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate

C18H17N3O4 — CID 11838705

IUPACethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)Nc1cccc(C)c12
InChIInChI=1S/C18H17N3O4/c1-4-24-16(22)14-10(3)25-15(20)11(8-19)18(14)13-9(2)6-5-7-12(13)21-17(18)23/h5-7H,4,20H2,1-3H3,(H,21,23)
InChIKeySLFQZXLNJFPHPS-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.75
Rot. Bonds2

About ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate

ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (PubChem CID 11838705) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
PubChem CID11838705
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Nameethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)Nc1cccc(C)c12
InChIInChI=1S/C18H17N3O4/c1-4-24-16(22)14-10(3)25-15(20)11(8-19)18(14)13-9(2)6-5-7-12(13)21-17(18)23/h5-7H,4,20H2,1-3H3,(H,21,23)
InChIKeySLFQZXLNJFPHPS-UHFFFAOYSA-N
XLogP1.75
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (CID 11838705) is ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)Nc1cccc(C)c12.
What is the InChIKey of ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is SLFQZXLNJFPHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-4-24-16(22)14-10(3)25-15(20)11(8-19)18(14)13-9(2)6-5-7-12(13)21-17(18)23/h5-7H,4,20H2,1-3H3,(H,21,23).
What are the key properties of ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 11838705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).