[3-acetyl-1-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate;1-(3-chloro-2-fluorophenyl)-N-methylmethanamine;ethane

C28H32ClF4N3O6S — CID 144912495

IUPAC[3-acetyl-1-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate;1-(3-chloro-2-fluorophenyl)-N-methylmethanamine;ethane
SMILESCC.CC(=O)c1cn(CC(=O)N2CCC[C@H]2C=O)c2cc(OS(=O)(=O)C(F)(F)F)ccc12.CNCc1cccc(Cl)c1F
InChIInChI=1S/C18H17F3N2O6S.C8H9ClFN.C2H6/c1-11(25)15-8-22(9-17(26)23-6-2-3-12(23)10-24)16-7-13(4-5-14(15)16)29-30(27,28)18(19,20)21;1-11-5-6-3-2-4-7(9)8(6)10;1-2/h4-5,7-8,10,12H,2-3,6,9H2,1H3;2-4,11H,5H2,1H3;1-2H3/t12-;;/m0../s1
InChIKeyTVCZTRBYEIAING-LTCKWSDVSA-N
MW650.09 g/mol
LogP5.49
Rot. Bonds8

About [3-acetyl-1-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate;1-(3-chloro-2-fluorophenyl)-N-methylmethanamine;ethane

[3-acetyl-1-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate;1-(3-chloro-2-fluorophenyl)-N-methylmethanamine;ethane (PubChem CID 144912495) has the molecular formula C28H32ClF4N3O6S and a molecular weight of 650.09 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate;1-(3-chloro-2-fluorophenyl)-N-methylmethanamine;ethane.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate;1-(3-chloro-2-fluorophenyl)-N-methylmethanamine;ethane
PubChem CID144912495
Molecular FormulaC28H32ClF4N3O6S
Molecular Weight650.09 g/mol
Exact Mass649.16
IUPAC Name[3-acetyl-1-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate;1-(3-chloro-2-fluorophenyl)-N-methylmethanamine;ethane
SMILESCC.CC(=O)c1cn(CC(=O)N2CCC[C@H]2C=O)c2cc(OS(=O)(=O)C(F)(F)F)ccc12.CNCc1cccc(Cl)c1F
InChIInChI=1S/C18H17F3N2O6S.C8H9ClFN.C2H6/c1-11(25)15-8-22(9-17(26)23-6-2-3-12(23)10-24)16-7-13(4-5-14(15)16)29-30(27,28)18(19,20)21;1-11-5-6-3-2-4-7(9)8(6)10;1-2/h4-5,7-8,10,12H,2-3,6,9H2,1H3;2-4,11H,5H2,1H3;1-2H3/t12-;;/m0../s1
InChIKeyTVCZTRBYEIAING-LTCKWSDVSA-N
XLogP5.49
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.09
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-[2-[3-acetyl-6-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 57519913
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-phenylmethoxyindole-3-carboxamide
CID 68283015
(1R,3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 68283036
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(difluoromethoxy)indole-3-carboxamide
CID 68283060
(3-Carbamoyl-1-{2-[(2S,4R)-2-(3-chloro-2-fluoro-benzylcarbamoyl)-4-fluoro-pyrrolidin-1-yl]-2-oxo-ethyl}-1H-indol-6-yloxy)-acetic acid methyl ester
CID 68283320
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2-methoxyacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 68283523
(2S,4R)-1-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 68283548
(2S,4R)-1-[2-(3-acetyl-6-hydroxy-indol-1-yl)-acetyl]-4-fluoro-pyrrolidine-2-carboxylic acid 3-chloro-2-fluoro-benzylamide
CID 68283662
(2S,3S,4S)-1-[2-(3-acetyl-6-methoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
CID 68283687
1-{2-[(2S,4R)-2-(3-Chloro-2-fluoro-benzylcarbamoyl)-4-fluoro-pyrrolidin-1-yl]-2-oxo-ethyl}-6-(2-methoxy-ethoxy)-1H-indole-3-carboxylic acid amide
CID 68283780
1-{2-[(2S,4R)-2-(3-Chloro-2-fluoro-benzylcarbamoyl)-4-fluoro-pyrrolidin-1-yl]-2-oxo-ethyl}-6-(2-hydroxy-ethoxy)-1H-indole-3-carboxylic acid amide
CID 68283869
(2S,4R)-1-[2-(3-Acetyl-6-hydroxy-indol-1-yl)-acetyl]-4-fluoro-4-methyl-pyrrolidine-2-carboxylic acid 3-chloro-2-fluoro-benzylamide
CID 68284041

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate;1-(3-chloro-2-fluorophenyl)-N-methylmethanamine;ethane?
The IUPAC name of [3-acetyl-1-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate;1-(3-chloro-2-fluorophenyl)-N-methylmethanamine;ethane (CID 144912495) is [3-acetyl-1-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate;1-(3-chloro-2-fluorophenyl)-N-methylmethanamine;ethane.
What is the SMILES notation for [3-acetyl-1-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate;1-(3-chloro-2-fluorophenyl)-N-methylmethanamine;ethane?
The canonical SMILES for [3-acetyl-1-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate;1-(3-chloro-2-fluorophenyl)-N-methylmethanamine;ethane is CC.CC(=O)c1cn(CC(=O)N2CCC[C@H]2C=O)c2cc(OS(=O)(=O)C(F)(F)F)ccc12.CNCc1cccc(Cl)c1F.
What is the InChIKey of [3-acetyl-1-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate;1-(3-chloro-2-fluorophenyl)-N-methylmethanamine;ethane?
The InChIKey is TVCZTRBYEIAING-LTCKWSDVSA-N. The full InChI is InChI=1S/C18H17F3N2O6S.C8H9ClFN.C2H6/c1-11(25)15-8-22(9-17(26)23-6-2-3-12(23)10-24)16-7-13(4-5-14(15)16)29-30(27,28)18(19,20)21;1-11-5-6-3-2-4-7(9)8(6)10;1-2/h4-5,7-8,10,12H,2-3,6,9H2,1H3;2-4,11H,5H2,1H3;1-2H3/t12-;;/m0../s1.
What are the key properties of [3-acetyl-1-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate;1-(3-chloro-2-fluorophenyl)-N-methylmethanamine;ethane?
[3-acetyl-1-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate;1-(3-chloro-2-fluorophenyl)-N-methylmethanamine;ethane has a molecular weight of 650.09 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate;1-(3-chloro-2-fluorophenyl)-N-methylmethanamine;ethane is sourced from PubChem (CID 144912495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).