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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-6'-amino-5-bromo-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1378263
methyl (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1035479
tert-butyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 3125783
ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 684196
ethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841243
ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7124924
5-O'-ethyl 3-O'-propan-2-yl 2'-amino-5-bromo-2-oxo-6'-propylspiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3799123
3-O'-ethyl 5-O'-(2-methoxyethyl) (3S)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 2030158
ethyl 2'-amino-5-bromo-2,5',10'-trioxospiro[1H-indole-3,4'-benzo[g]chromene]-3'-carboxylate
CID 54590009
methyl (3R)-6'-amino-5'-cyano-2',5-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 684935
methyl (3R)-6'-amino-5'-cyano-5-fluoro-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7242285
methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7311052

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).