ethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate;ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C33H36F3N3O9 — CID 160972080

IUPACethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate;ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1cc2c([nH]1)CCC(F)(F)C2=O.CCOC(=O)c1cc2c([nH]1)CCC(F)C2=O.CCOC(=O)c1cc2c([nH]1)CCCC2=O
InChIInChI=1S/C11H11F2NO3.C11H12FNO3.C11H13NO3/c1-2-17-10(16)8-5-6-7(14-8)3-4-11(12,13)9(6)15;1-2-16-11(15)9-5-6-8(13-9)4-3-7(12)10(6)14;1-2-15-11(14)9-6-7-8(12-9)4-3-5-10(7)13/h5,14H,2-4H2,1H3;5,7,13H,2-4H2,1H3;6,12H,2-5H2,1H3
InChIKeySYJVCSWMEOXGRL-UHFFFAOYSA-N
MW675.66 g/mol
LogP5.32
Rot. Bonds6

About ethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate;ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

ethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate;ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 160972080) has the molecular formula C33H36F3N3O9 and a molecular weight of 675.66 g/mol. Its IUPAC name is ethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate;ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate;ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID160972080
Molecular FormulaC33H36F3N3O9
Molecular Weight675.66 g/mol
Exact Mass675.24
IUPAC Nameethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate;ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1cc2c([nH]1)CCC(F)(F)C2=O.CCOC(=O)c1cc2c([nH]1)CCC(F)C2=O.CCOC(=O)c1cc2c([nH]1)CCCC2=O
InChIInChI=1S/C11H11F2NO3.C11H12FNO3.C11H13NO3/c1-2-17-10(16)8-5-6-7(14-8)3-4-11(12,13)9(6)15;1-2-16-11(15)9-5-6-8(13-9)4-3-7(12)10(6)14;1-2-15-11(14)9-6-7-8(12-9)4-3-5-10(7)13/h5,14H,2-4H2,1H3;5,7,13H,2-4H2,1H3;6,12H,2-5H2,1H3
InChIKeySYJVCSWMEOXGRL-UHFFFAOYSA-N
XLogP5.32
TPSA177.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.66
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate;ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-oxo-3,6-diphenyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 15945573
cyclohexyl 6-(4-fluorophenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 4241408
cyclohexylmethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 5125839
ethyl 4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 49853152
ethyl 3-benzyl-4-oxo-6-phenyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 15989770
ethyl 4-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-7-fluoro-1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate
CID 10369749
4-[2-(4-Fluorophenyl)-acetyl]-5-methyl-1H-pyrrole-2-carboxylic acid ethyl ester
CID 57435123
4-[2-(3-Fluoro-phenyl)-acetyl]-5-methyl-1H-pyrrole-2-carboxylic acid ethyl ester
CID 57435124
5-Methyl-4-[2-(4-trifluoromethylphenyl)-acetyl]-1H-pyrrole-2-carboxylic acid ethyl ester
CID 57435126
5-Methyl-4-[2-(3-trifluoromethyl-phenyl)-acetyl]-1H-pyrrole-2-carboxylic acid ethyl ester
CID 57435130
Ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 68081580
ethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate
CID 70937781

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate;ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of ethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate;ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 160972080) is ethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate;ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for ethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate;ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for ethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate;ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is CCOC(=O)c1cc2c([nH]1)CCC(F)(F)C2=O.CCOC(=O)c1cc2c([nH]1)CCC(F)C2=O.CCOC(=O)c1cc2c([nH]1)CCCC2=O.
What is the InChIKey of ethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate;ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is SYJVCSWMEOXGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3.C11H12FNO3.C11H13NO3/c1-2-17-10(16)8-5-6-7(14-8)3-4-11(12,13)9(6)15;1-2-16-11(15)9-5-6-8(13-9)4-3-7(12)10(6)14;1-2-15-11(14)9-6-7-8(12-9)4-3-5-10(7)13/h5,14H,2-4H2,1H3;5,7,13H,2-4H2,1H3;6,12H,2-5H2,1H3.
What are the key properties of ethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate;ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
ethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate;ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 675.66 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-difluoro-4-oxo-6,7-dihydro-1H-indole-2-carboxylate;ethyl 5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 160972080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).