5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile

C16H12FN3O3 — CID 146162970

IUPAC5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C16H12FN3O3/c1-7(21)13-8(2)23-14(19)11(6-18)16(13)10-5-9(17)3-4-12(10)20-15(16)22/h3-5H,19H2,1-2H3,(H,20,22)
InChIKeyNAWHQJAUWULXDI-UHFFFAOYSA-N
MW313.29 g/mol
LogP1.60
Rot. Bonds1

About 5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile

5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile (PubChem CID 146162970) has the molecular formula C16H12FN3O3 and a molecular weight of 313.29 g/mol. Its IUPAC name is 5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile.

Molecular Properties

Compound Name5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile
PubChem CID146162970
Molecular FormulaC16H12FN3O3
Molecular Weight313.29 g/mol
Exact Mass313.09
IUPAC Name5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C16H12FN3O3/c1-7(21)13-8(2)23-14(19)11(6-18)16(13)10-5-9(17)3-4-12(10)20-15(16)22/h3-5H,19H2,1-2H3,(H,20,22)
InChIKeyNAWHQJAUWULXDI-UHFFFAOYSA-N
XLogP1.60
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 684196
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'-cyano-2',5-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 684935
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-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7124924
ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841017
ethyl (3R)-6'-amino-5-bromo-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1378263
(4R)-5-acetyl-2-amino-4,6-dimethyl-4-phenylpyran-3-carbonitrile
CID 51982546
5'-amino-5-fluoro-2-oxospiro[1H-indole-3,3'-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene]-4'-carbonitrile
CID 102203716
ethyl 6'-amino-5'-cyano-2',4-dimethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 11838705
ethyl 6'-amino-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841243

Frequently Asked Questions

What is the IUPAC name of 5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile?
The IUPAC name of 5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile (CID 146162970) is 5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile.
What is the SMILES notation for 5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile?
The canonical SMILES for 5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile is CC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)Nc1ccc(F)cc12.
What is the InChIKey of 5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile?
The InChIKey is NAWHQJAUWULXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3/c1-7(21)13-8(2)23-14(19)11(6-18)16(13)10-5-9(17)3-4-12(10)20-15(16)22/h3-5H,19H2,1-2H3,(H,20,22).
What are the key properties of 5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile?
5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile has a molecular weight of 313.29 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile is sourced from PubChem (CID 146162970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).