dimethyl 3-[2-(trifluoromethylsulfonyloxy)benzoyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate

C27H21F3N2O8S — CID 89261849

IUPACdimethyl 3-[2-(trifluoromethylsulfonyloxy)benzoyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccccc2OS(=O)(=O)C(F)(F)F)=CN2CCc3c([nH]c4ccccc34)C12C(=O)OC
InChIInChI=1S/C27H21F3N2O8S/c1-38-24(34)19-13-15(22(33)18-8-4-6-10-21(18)40-41(36,37)27(28,29)30)14-32-12-11-17-16-7-3-5-9-20(16)31-23(17)26(19,32)25(35)39-2/h3-10,13-14,31H,11-12H2,1-2H3
InChIKeyGWURQPXGDGEQLQ-UHFFFAOYSA-N
MW590.53 g/mol
LogP3.50
Rot. Bonds6

About dimethyl 3-[2-(trifluoromethylsulfonyloxy)benzoyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate

dimethyl 3-[2-(trifluoromethylsulfonyloxy)benzoyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate (PubChem CID 89261849) has the molecular formula C27H21F3N2O8S and a molecular weight of 590.53 g/mol. Its IUPAC name is dimethyl 3-[2-(trifluoromethylsulfonyloxy)benzoyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(trifluoromethylsulfonyloxy)benzoyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate
PubChem CID89261849
Molecular FormulaC27H21F3N2O8S
Molecular Weight590.53 g/mol
Exact Mass590.10
IUPAC Namedimethyl 3-[2-(trifluoromethylsulfonyloxy)benzoyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccccc2OS(=O)(=O)C(F)(F)F)=CN2CCc3c([nH]c4ccccc34)C12C(=O)OC
InChIInChI=1S/C27H21F3N2O8S/c1-38-24(34)19-13-15(22(33)18-8-4-6-10-21(18)40-41(36,37)27(28,29)30)14-32-12-11-17-16-7-3-5-9-20(16)31-23(17)26(19,32)25(35)39-2/h3-10,13-14,31H,11-12H2,1-2H3
InChIKeyGWURQPXGDGEQLQ-UHFFFAOYSA-N
XLogP3.50
TPSA132.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

dimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate
CID 54587826
12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate
CID 71082768
dimethyl (3E)-2-hydroxy-3-(2-methoxy-2-oxoethylidene)-6,11-dihydro-5H-indolizino[8,7-b]indole-1,11b-dicarboxylate
CID 54699416
3-(2-hydroxy-5-methylbenzoyl)-1-methyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-12b-carbaldehyde
CID 89284175
methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 170405802
(1,9,12b-trimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone
CID 71106084
tert-butyl N-(2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl)carbamate
CID 3820638
(9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone
CID 71106085
methyl (1R,21S)-14-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,17-pentaene-1-carboxylate
CID 10760322
propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640617
methyl 5-benzyl-1,2,4a,6,7,12-hexahydroindolo[3,2-d][1]benzazepine-12b-carboxylate
CID 102466564
methyl 4-oxo-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylate
CID 23641083

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(trifluoromethylsulfonyloxy)benzoyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(trifluoromethylsulfonyloxy)benzoyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate (CID 89261849) is dimethyl 3-[2-(trifluoromethylsulfonyloxy)benzoyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(trifluoromethylsulfonyloxy)benzoyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(trifluoromethylsulfonyloxy)benzoyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate is COC(=O)C1=CC(C(=O)c2ccccc2OS(=O)(=O)C(F)(F)F)=CN2CCc3c([nH]c4ccccc34)C12C(=O)OC.
What is the InChIKey of dimethyl 3-[2-(trifluoromethylsulfonyloxy)benzoyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate?
The InChIKey is GWURQPXGDGEQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O8S/c1-38-24(34)19-13-15(22(33)18-8-4-6-10-21(18)40-41(36,37)27(28,29)30)14-32-12-11-17-16-7-3-5-9-20(16)31-23(17)26(19,32)25(35)39-2/h3-10,13-14,31H,11-12H2,1-2H3.
What are the key properties of dimethyl 3-[2-(trifluoromethylsulfonyloxy)benzoyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate?
dimethyl 3-[2-(trifluoromethylsulfonyloxy)benzoyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate has a molecular weight of 590.53 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(trifluoromethylsulfonyloxy)benzoyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate is sourced from PubChem (CID 89261849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).