methyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate

C18H12ClFN2O2 — CID 3699409

IUPACmethyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate
SMILESCOC(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClFN2O2/c1-24-17(23)15-16(22)14-12(3-2-4-13(14)20)18(15,9-21)10-5-7-11(19)8-6-10/h2-8H,22H2,1H3
InChIKeyQPGBABUYDJSDAL-UHFFFAOYSA-N
MW342.76 g/mol
LogP3.15
Rot. Bonds2

About methyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate

methyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate (PubChem CID 3699409) has the molecular formula C18H12ClFN2O2 and a molecular weight of 342.76 g/mol. Its IUPAC name is methyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate
PubChem CID3699409
Molecular FormulaC18H12ClFN2O2
Molecular Weight342.76 g/mol
Exact Mass342.06
IUPAC Namemethyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate
SMILESCOC(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClFN2O2/c1-24-17(23)15-16(22)14-12(3-2-4-13(14)20)18(15,9-21)10-5-7-11(19)8-6-10/h2-8H,22H2,1H3
InChIKeyQPGBABUYDJSDAL-UHFFFAOYSA-N
XLogP3.15
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 67882280
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CID 102058440
dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate
CID 11453600
methyl 2-(3,5-dichlorophenyl)-3-fluorobenzoate
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methyl 1-amino-6-chloro-4-cyano-4-phenyl-3H-naphthalene-2-carboxylate
CID 102058443
methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545638
methyl 5-amino-6-fluoro-9b-(4-fluorophenyl)-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate
CID 102058477
methyl 3-amino-5-(2-chloro-6-fluorophenyl)thiophene-2-carboxylate
CID 43155527
methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate
CID 134635064
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
methyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate
CID 54303231
methyl 5-amino-3-chloro-2-(2-fluoro-6-methylanilino)benzoate
CID 107196864

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate (CID 3699409) is methyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate is COC(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate?
The InChIKey is QPGBABUYDJSDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O2/c1-24-17(23)15-16(22)14-12(3-2-4-13(14)20)18(15,9-21)10-5-7-11(19)8-6-10/h2-8H,22H2,1H3.
What are the key properties of methyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate?
methyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate has a molecular weight of 342.76 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate is sourced from PubChem (CID 3699409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).