tert-butyl-[(E)-1-[2-ethoxycarbonyl-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indol-7-yl]ethylideneamino]-oxidosulfanium

C25H29FN2O5S2 — CID 166140103

IUPACtert-butyl-[(E)-1-[2-ethoxycarbonyl-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indol-7-yl]ethylideneamino]-oxidosulfanium
SMILESCCOC(=O)c1[nH]c2c(/C(C)=N/[S+]([O-])C(C)(C)C)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H29FN2O5S2/c1-7-33-24(29)23-21(16-11-12-17(20(26)13-16)14-35(6,31)32)19-10-8-9-18(22(19)27-23)15(2)28-34(30)25(3,4)5/h8-13,27H,7,14H2,1-6H3/b28-15+
InChIKeyDLCNVWDDEJJEFE-RWPZCVJISA-N
MW520.65 g/mol
LogP4.97
Rot. Bonds7

About tert-butyl-[(E)-1-[2-ethoxycarbonyl-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indol-7-yl]ethylideneamino]-oxidosulfanium

tert-butyl-[(E)-1-[2-ethoxycarbonyl-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indol-7-yl]ethylideneamino]-oxidosulfanium (PubChem CID 166140103) has the molecular formula C25H29FN2O5S2 and a molecular weight of 520.65 g/mol. Its IUPAC name is tert-butyl-[(E)-1-[2-ethoxycarbonyl-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indol-7-yl]ethylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[(E)-1-[2-ethoxycarbonyl-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indol-7-yl]ethylideneamino]-oxidosulfanium
PubChem CID166140103
Molecular FormulaC25H29FN2O5S2
Molecular Weight520.65 g/mol
Exact Mass520.15
IUPAC Nametert-butyl-[(E)-1-[2-ethoxycarbonyl-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indol-7-yl]ethylideneamino]-oxidosulfanium
SMILESCCOC(=O)c1[nH]c2c(/C(C)=N/[S+]([O-])C(C)(C)C)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H29FN2O5S2/c1-7-33-24(29)23-21(16-11-12-17(20(26)13-16)14-35(6,31)32)19-10-8-9-18(22(19)27-23)15(2)28-34(30)25(3,4)5/h8-13,27H,7,14H2,1-6H3/b28-15+
InChIKeyDLCNVWDDEJJEFE-RWPZCVJISA-N
XLogP4.97
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1H-Indole-2-carboxylic acid, 3-(phenylsulfonyl)-, ethyl ester
CID 506842
3-(2,4-Difluoro-phenylsulfanyl)-6-methanesulfonyl-1H-indole-2-carboxylic acid methyl ester
CID 11418074
3-(4-Fluoro-phenylsulfanyl)-6-methanesulfonyl-1H-indole-2-carboxylic acid methyl ester
CID 44393943
3-(Dimethylamino)propyl 1-benzylsulfonyl-5-phenylindole-2-carboxylate;hydrochloride
CID 44533233
ethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate
CID 118721192
ethyl 5-chloro-3-[(3,5-dimethylphenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate
CID 127032042
ethyl 5-chloro-3-[methylsulfanyl(m-tolyl)methyl]-1H-indole-2-carboxylate
CID 127032043
methyl 3-{[(4-fluorophenyl)sulfonyl]amino}-5-methyl-1H-indole-2-carboxylate
CID 660242
Ethyl 5-(methylsulfonamido)-1H-indole-2-carboxylate
CID 53957122
Ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
ethyl 3-phenyl-1H-indole-2-carboxylate
CID 2763656
propyl 3-phenylsulfanyl-1H-indole-2-carboxylate
CID 11500582

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-1-[2-ethoxycarbonyl-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indol-7-yl]ethylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[(E)-1-[2-ethoxycarbonyl-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indol-7-yl]ethylideneamino]-oxidosulfanium (CID 166140103) is tert-butyl-[(E)-1-[2-ethoxycarbonyl-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indol-7-yl]ethylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[(E)-1-[2-ethoxycarbonyl-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indol-7-yl]ethylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[(E)-1-[2-ethoxycarbonyl-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indol-7-yl]ethylideneamino]-oxidosulfanium is CCOC(=O)c1[nH]c2c(/C(C)=N/[S+]([O-])C(C)(C)C)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1.
What is the InChIKey of tert-butyl-[(E)-1-[2-ethoxycarbonyl-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indol-7-yl]ethylideneamino]-oxidosulfanium?
The InChIKey is DLCNVWDDEJJEFE-RWPZCVJISA-N. The full InChI is InChI=1S/C25H29FN2O5S2/c1-7-33-24(29)23-21(16-11-12-17(20(26)13-16)14-35(6,31)32)19-10-8-9-18(22(19)27-23)15(2)28-34(30)25(3,4)5/h8-13,27H,7,14H2,1-6H3/b28-15+.
What are the key properties of tert-butyl-[(E)-1-[2-ethoxycarbonyl-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indol-7-yl]ethylideneamino]-oxidosulfanium?
tert-butyl-[(E)-1-[2-ethoxycarbonyl-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indol-7-yl]ethylideneamino]-oxidosulfanium has a molecular weight of 520.65 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-1-[2-ethoxycarbonyl-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indol-7-yl]ethylideneamino]-oxidosulfanium is sourced from PubChem (CID 166140103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).