ethyl (2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate

C21H16FNO3 — CID 171482637

IUPACethyl (2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate
SMILESCCOC(=O)[C@]1(c2ccc(F)cc2)Nc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C21H16FNO3/c1-2-26-20(25)21(14-8-10-15(22)11-9-14)19(24)17-12-7-13-5-3-4-6-16(13)18(17)23-21/h3-12,23H,2H2,1H3/t21-/m1/s1
InChIKeyPDTSNNIMPOYWJI-OAQYLSRUSA-N
MW349.36 g/mol
LogP4.05
Rot. Bonds3

About ethyl (2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate

ethyl (2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate (PubChem CID 171482637) has the molecular formula C21H16FNO3 and a molecular weight of 349.36 g/mol. Its IUPAC name is ethyl (2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate
PubChem CID171482637
Molecular FormulaC21H16FNO3
Molecular Weight349.36 g/mol
Exact Mass349.11
IUPAC Nameethyl (2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate
SMILESCCOC(=O)[C@]1(c2ccc(F)cc2)Nc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C21H16FNO3/c1-2-26-20(25)21(14-8-10-15(22)11-9-14)19(24)17-12-7-13-5-3-4-6-16(13)18(17)23-21/h3-12,23H,2H2,1H3/t21-/m1/s1
InChIKeyPDTSNNIMPOYWJI-OAQYLSRUSA-N
XLogP4.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 54.05
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
methyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-benzo[g]indole-2-carboxylate
CID 171482607
(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
2-[Ethoxycarbonylmethylcarbonyl][(1,1-dimethylethoxycarbonyl)methyl]aminonaphthalene
CID 22184997
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 ethyl (2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate?
The IUPAC name of ethyl (2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate (CID 171482637) is ethyl (2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate.
What is the SMILES notation for ethyl (2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate?
The canonical SMILES for ethyl (2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate is CCOC(=O)[C@]1(c2ccc(F)cc2)Nc2c(ccc3ccccc23)C1=O.
What is the InChIKey of ethyl (2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate?
The InChIKey is PDTSNNIMPOYWJI-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H16FNO3/c1-2-26-20(25)21(14-8-10-15(22)11-9-14)19(24)17-12-7-13-5-3-4-6-16(13)18(17)23-21/h3-12,23H,2H2,1H3/t21-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate?
ethyl (2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate has a molecular weight of 349.36 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-fluorophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate is sourced from PubChem (CID 171482637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).