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

C18H16BrN3O4 — CID 2841017

IUPACethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(CC)OC(N)=C(C#N)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C18H16BrN3O4/c1-3-13-14(16(23)25-4-2)18(11(8-20)15(21)26-13)10-7-9(19)5-6-12(10)22-17(18)24/h5-7H,3-4,21H2,1-2H3,(H,22,24)
InChIKeyNEEONCMXCSHXMD-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.59
Rot. Bonds3

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

ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (PubChem CID 2841017) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
PubChem CID2841017
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC Nameethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(CC)OC(N)=C(C#N)C12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C18H16BrN3O4/c1-3-13-14(16(23)25-4-2)18(11(8-20)15(21)26-13)10-7-9(19)5-6-12(10)22-17(18)24/h5-7H,3-4,21H2,1-2H3,(H,22,24)
InChIKeyNEEONCMXCSHXMD-UHFFFAOYSA-N
XLogP2.59
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-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-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (CID 2841017) is ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is CCOC(=O)C1=C(CC)OC(N)=C(C#N)C12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is NEEONCMXCSHXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4/c1-3-13-14(16(23)25-4-2)18(11(8-20)15(21)26-13)10-7-9(19)5-6-12(10)22-17(18)24/h5-7H,3-4,21H2,1-2H3,(H,22,24).
What are the key properties of ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 418.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 2841017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).