[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate

C27H26N2O5S — CID 2557318

IUPAC[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C27H26N2O5S/c1-3-29(4-2)35(32,33)21-16-14-20(15-17-21)27(31)34-26(19-10-6-5-7-11-19)25(30)23-18-28-24-13-9-8-12-22(23)24/h5-18,26,28H,3-4H2,1-2H3/t26-/m0/s1
InChIKeyGSQHUQPIULXEGV-SANMLTNESA-N
MW490.58 g/mol
LogP4.98
Rot. Bonds9

About [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate

[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 2557318) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate
PubChem CID2557318
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C27H26N2O5S/c1-3-29(4-2)35(32,33)21-16-14-20(15-17-21)27(31)34-26(19-10-6-5-7-11-19)25(30)23-18-28-24-13-9-8-12-22(23)24/h5-18,26,28H,3-4H2,1-2H3/t26-/m0/s1
InChIKeyGSQHUQPIULXEGV-SANMLTNESA-N
XLogP4.98
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate
CID 2083622
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513220
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
CID 2653795
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 7966376
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 16530105
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate
CID 4537879
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 2479594
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate
CID 3504563
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3282092
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385767
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 4003989

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate (CID 2557318) is [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1.
What is the InChIKey of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is GSQHUQPIULXEGV-SANMLTNESA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-3-29(4-2)35(32,33)21-16-14-20(15-17-21)27(31)34-26(19-10-6-5-7-11-19)25(30)23-18-28-24-13-9-8-12-22(23)24/h5-18,26,28H,3-4H2,1-2H3/t26-/m0/s1.
What are the key properties of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate?
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 490.58 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2557318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).