ethyl (3E)-3-(4-phenylphenyl)sulfonyliminoindole-2-carboxylate

C23H18N2O4S — CID 171341872

IUPACethyl (3E)-3-(4-phenylphenyl)sulfonyliminoindole-2-carboxylate
SMILESCCOC(=O)C1=Nc2ccccc2/C1=N\S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H18N2O4S/c1-2-29-23(26)22-21(19-10-6-7-11-20(19)24-22)25-30(27,28)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15H,2H2,1H3/b25-21+
InChIKeyLNSSTFMGOKJXMM-NJNXFGOHSA-N
MW418.47 g/mol
LogP4.18
Rot. Bonds5

About ethyl (3E)-3-(4-phenylphenyl)sulfonyliminoindole-2-carboxylate

ethyl (3E)-3-(4-phenylphenyl)sulfonyliminoindole-2-carboxylate (PubChem CID 171341872) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is ethyl (3E)-3-(4-phenylphenyl)sulfonyliminoindole-2-carboxylate.

Molecular Properties

Compound Nameethyl (3E)-3-(4-phenylphenyl)sulfonyliminoindole-2-carboxylate
PubChem CID171341872
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Nameethyl (3E)-3-(4-phenylphenyl)sulfonyliminoindole-2-carboxylate
SMILESCCOC(=O)C1=Nc2ccccc2/C1=N\S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H18N2O4S/c1-2-29-23(26)22-21(19-10-6-7-11-20(19)24-22)25-30(27,28)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15H,2H2,1H3/b25-21+
InChIKeyLNSSTFMGOKJXMM-NJNXFGOHSA-N
XLogP4.18
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 2-ethoxy-6-(4-methylphenyl)sulfonylimino-4,5-diphenylpyran-3-carboxylate
CID 23253213
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
ethyl 2-(4-hydroxyphenyl)benzoate
CID 67639185
ethyl 2-ethoxy-4-phenylbenzoate
CID 22494159
diethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate
CID 44887846
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-(4-phenylphenyl)sulfonyliminoindole-2-carboxylate?
The IUPAC name of ethyl (3E)-3-(4-phenylphenyl)sulfonyliminoindole-2-carboxylate (CID 171341872) is ethyl (3E)-3-(4-phenylphenyl)sulfonyliminoindole-2-carboxylate.
What is the SMILES notation for ethyl (3E)-3-(4-phenylphenyl)sulfonyliminoindole-2-carboxylate?
The canonical SMILES for ethyl (3E)-3-(4-phenylphenyl)sulfonyliminoindole-2-carboxylate is CCOC(=O)C1=Nc2ccccc2/C1=N\S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl (3E)-3-(4-phenylphenyl)sulfonyliminoindole-2-carboxylate?
The InChIKey is LNSSTFMGOKJXMM-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-2-29-23(26)22-21(19-10-6-7-11-20(19)24-22)25-30(27,28)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15H,2H2,1H3/b25-21+.
What are the key properties of ethyl (3E)-3-(4-phenylphenyl)sulfonyliminoindole-2-carboxylate?
ethyl (3E)-3-(4-phenylphenyl)sulfonyliminoindole-2-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-(4-phenylphenyl)sulfonyliminoindole-2-carboxylate is sourced from PubChem (CID 171341872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).