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

C17H14FN3O4 — CID 684196

IUPACethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C17H14FN3O4/c1-3-24-15(22)13-8(2)25-14(20)11(7-19)17(13)10-6-9(18)4-5-12(10)21-16(17)23/h4-6H,3,20H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeySBKWXFCHFMHFDT-KRWDZBQOSA-N
MW343.31 g/mol
LogP1.58
Rot. Bonds2

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

ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (PubChem CID 684196) has the molecular formula C17H14FN3O4 and a molecular weight of 343.31 g/mol. Its IUPAC name is ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
PubChem CID684196
Molecular FormulaC17H14FN3O4
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Nameethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C17H14FN3O4/c1-3-24-15(22)13-8(2)25-14(20)11(7-19)17(13)10-6-9(18)4-5-12(10)21-16(17)23/h4-6H,3,20H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeySBKWXFCHFMHFDT-KRWDZBQOSA-N
XLogP1.58
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile
CID 146162970
ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7124924
methyl (3R)-6'-amino-5'-cyano-2',5-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 684935
ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841017
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 (3R)-6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1035479
ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 11838705
tert-butyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 3125783
ethyl (3R)-6'-amino-5-bromo-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1378263
ethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841243
ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7258485
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (CID 684196) is ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)Nc1ccc(F)cc12.
What is the InChIKey of ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is SBKWXFCHFMHFDT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14FN3O4/c1-3-24-15(22)13-8(2)25-14(20)11(7-19)17(13)10-6-9(18)4-5-12(10)21-16(17)23/h4-6H,3,20H2,1-2H3,(H,21,23)/t17-/m0/s1.
What are the key properties of ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 343.31 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 684196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).