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

C19H19N3O4 — CID 2841243

IUPACethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCCCC1=C(C(=O)OCC)C2(C(=O)Nc3ccccc32)C(C#N)=C(N)O1
InChIInChI=1S/C19H19N3O4/c1-3-7-14-15(17(23)25-4-2)19(12(10-20)16(21)26-14)11-8-5-6-9-13(11)22-18(19)24/h5-6,8-9H,3-4,7,21H2,1-2H3,(H,22,24)
InChIKeyLPELHYVBQWGAFT-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.22
Rot. Bonds4

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

ethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate (PubChem CID 2841243) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is ethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
PubChem CID2841243
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Nameethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCCCC1=C(C(=O)OCC)C2(C(=O)Nc3ccccc32)C(C#N)=C(N)O1
InChIInChI=1S/C19H19N3O4/c1-3-7-14-15(17(23)25-4-2)19(12(10-20)16(21)26-14)11-8-5-6-9-13(11)22-18(19)24/h5-6,8-9H,3-4,7,21H2,1-2H3,(H,22,24)
InChIKeyLPELHYVBQWGAFT-UHFFFAOYSA-N
XLogP2.22
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.22
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-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of ethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate (CID 2841243) is ethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for ethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for ethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate is CCCC1=C(C(=O)OCC)C2(C(=O)Nc3ccccc32)C(C#N)=C(N)O1.
What is the InChIKey of ethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is LPELHYVBQWGAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-3-7-14-15(17(23)25-4-2)19(12(10-20)16(21)26-14)11-8-5-6-9-13(11)22-18(19)24/h5-6,8-9H,3-4,7,21H2,1-2H3,(H,22,24).
What are the key properties of ethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate?
ethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 2.22, 4 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-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 2841243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).