methyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylate

C21H14F3NO3 — CID 171482607

IUPACmethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylate
SMILESCOC(=O)[C@]1(c2ccc(C(F)(F)F)cc2)Nc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C21H14F3NO3/c1-28-19(27)20(13-7-9-14(10-8-13)21(22,23)24)18(26)16-11-6-12-4-2-3-5-15(12)17(16)25-20/h2-11,25H,1H3/t20-/m1/s1
InChIKeyIVGHHVSXCLYSBM-HXUWFJFHSA-N
MW385.34 g/mol
LogP4.54
Rot. Bonds2

About methyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylate

methyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylate (PubChem CID 171482607) has the molecular formula C21H14F3NO3 and a molecular weight of 385.34 g/mol. Its IUPAC name is methyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylate
PubChem CID171482607
Molecular FormulaC21H14F3NO3
Molecular Weight385.34 g/mol
Exact Mass385.09
IUPAC Namemethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylate
SMILESCOC(=O)[C@]1(c2ccc(C(F)(F)F)cc2)Nc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C21H14F3NO3/c1-28-19(27)20(13-7-9-14(10-8-13)21(22,23)24)18(26)16-11-6-12-4-2-3-5-15(12)17(16)25-20/h2-11,25H,1H3/t20-/m1/s1
InChIKeyIVGHHVSXCLYSBM-HXUWFJFHSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-(3-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate
CID 171482579
ethyl (2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate
CID 171482637
(2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylic acid
CID 175571213
(2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylic acid
CID 175571235
(2R)-2-(3-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylic acid
CID 175571252
Ethyl 2-[[2,4-bis(2,2,2-trifluoroacetyl)naphthalen-1-yl]amino]-2-phenylacetate
CID 14335117
ethyl 3-hydroxy-2-phenyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-benzo[g]indole-2-carboxylate
CID 14335121
methyl 4,7-dimethyl-3-oxo-2-prop-2-ynyl-1H-indole-2-carboxylate
CID 142664208
Methyl 3-methyl-1-oxo-2-propa-1,2-dienylbenzo[e]indole-2-carboxylate
CID 167424347
Methyl 1-methyl-3-oxo-2-prop-2-enylbenzo[f]indole-2-carboxylate
CID 167424356
Methyl 3-methyl-1-oxo-2-prop-2-enylbenzo[e]indole-2-carboxylate
CID 167424358
Methyl 1-methyl-3-oxo-2-propa-1,2-dienylbenzo[f]indole-2-carboxylate
CID 167424361

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylate?
The IUPAC name of methyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylate (CID 171482607) is methyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylate.
What is the SMILES notation for methyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylate?
The canonical SMILES for methyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylate is COC(=O)[C@]1(c2ccc(C(F)(F)F)cc2)Nc2c(ccc3ccccc23)C1=O.
What is the InChIKey of methyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylate?
The InChIKey is IVGHHVSXCLYSBM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H14F3NO3/c1-28-19(27)20(13-7-9-14(10-8-13)21(22,23)24)18(26)16-11-6-12-4-2-3-5-15(12)17(16)25-20/h2-11,25H,1H3/t20-/m1/s1.
What are the key properties of methyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylate?
methyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylate has a molecular weight of 385.34 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylate is sourced from PubChem (CID 171482607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).