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

C18H14FN3O6 — CID 7242285

IUPACmethyl (3R)-6'-amino-5'-cyano-5-fluoro-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)[C@]2(C(=O)Nc3ccc(F)cc32)C(C#N)=C(N)O1
InChIInChI=1S/C18H14FN3O6/c1-26-13(23)6-12-14(16(24)27-2)18(10(7-20)15(21)28-12)9-5-8(19)3-4-11(9)22-17(18)25/h3-5H,6,21H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyCPVINONWEGHHJB-GOSISDBHSA-N
MW387.32 g/mol
LogP0.73
Rot. Bonds3

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

methyl (3R)-6'-amino-5'-cyano-5-fluoro-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (PubChem CID 7242285) has the molecular formula C18H14FN3O6 and a molecular weight of 387.32 g/mol. Its IUPAC name is methyl (3R)-6'-amino-5'-cyano-5-fluoro-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-6'-amino-5'-cyano-5-fluoro-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
PubChem CID7242285
Molecular FormulaC18H14FN3O6
Molecular Weight387.32 g/mol
Exact Mass387.09
IUPAC Namemethyl (3R)-6'-amino-5'-cyano-5-fluoro-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)[C@]2(C(=O)Nc3ccc(F)cc32)C(C#N)=C(N)O1
InChIInChI=1S/C18H14FN3O6/c1-26-13(23)6-12-14(16(24)27-2)18(10(7-20)15(21)28-12)9-5-8(19)3-4-11(9)22-17(18)25/h3-5H,6,21H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyCPVINONWEGHHJB-GOSISDBHSA-N
XLogP0.73
TPSA140.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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
5'-acetyl-2'-amino-5-fluoro-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carbonitrile
CID 146162970
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
ethyl 6'-amino-5-bromo-5'-cyano-2'-ethyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 2841017
3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215713
methyl 6'-amino-5-bromo-5'-cyano-1-ethyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 17273084
3-O'-(2-methoxyethyl) 5-O'-methyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3832418
ethyl (3R)-6'-amino-5-bromo-5'-cyano-2-oxo-2'-propylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1378263
methyl (3S)-6'-amino-5'-cyano-2'-ethyl-7-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7311052
ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7124924
methyl 6'-amino-5-bromo-5'-cyano-2'-(2-methoxy-2-oxoethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 17273117

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-6'-amino-5'-cyano-5-fluoro-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of methyl (3R)-6'-amino-5'-cyano-5-fluoro-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate (CID 7242285) is methyl (3R)-6'-amino-5'-cyano-5-fluoro-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for methyl (3R)-6'-amino-5'-cyano-5-fluoro-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for methyl (3R)-6'-amino-5'-cyano-5-fluoro-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is COC(=O)CC1=C(C(=O)OC)[C@]2(C(=O)Nc3ccc(F)cc32)C(C#N)=C(N)O1.
What is the InChIKey of methyl (3R)-6'-amino-5'-cyano-5-fluoro-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is CPVINONWEGHHJB-GOSISDBHSA-N. The full InChI is InChI=1S/C18H14FN3O6/c1-26-13(23)6-12-14(16(24)27-2)18(10(7-20)15(21)28-12)9-5-8(19)3-4-11(9)22-17(18)25/h3-5H,6,21H2,1-2H3,(H,22,25)/t18-/m1/s1.
What are the key properties of methyl (3R)-6'-amino-5'-cyano-5-fluoro-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate?
methyl (3R)-6'-amino-5'-cyano-5-fluoro-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 387.32 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-6'-amino-5'-cyano-5-fluoro-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 7242285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).