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

C25H22N2O5S — CID 2653795

IUPAC[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1
InChIInChI=1S/C25H22N2O5S/c1-27(2)33(30,31)19-12-8-11-18(15-19)25(29)32-24(17-9-4-3-5-10-17)23(28)21-16-26-22-14-7-6-13-20(21)22/h3-16,24,26H,1-2H3/t24-/m0/s1
InChIKeyNOKHINNIXPQJLK-DEOSSOPVSA-N
MW462.53 g/mol
LogP4.20
Rot. Bonds7

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

[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 2653795) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID2653795
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1
InChIInChI=1S/C25H22N2O5S/c1-27(2)33(30,31)19-12-8-11-18(15-19)25(29)32-24(17-9-4-3-5-10-17)23(28)21-16-26-22-14-7-6-13-20(21)22/h3-16,24,26H,1-2H3/t24-/m0/s1
InChIKeyNOKHINNIXPQJLK-DEOSSOPVSA-N
XLogP4.20
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 16530105
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate
CID 2557318
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2689618
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513220
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
CID 9416369
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate
CID 2083622
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 2479594
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385767
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 7966376
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
CID 4571389
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate
CID 4830727

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate (CID 2653795) is [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is NOKHINNIXPQJLK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-27(2)33(30,31)19-12-8-11-18(15-19)25(29)32-24(17-9-4-3-5-10-17)23(28)21-16-26-22-14-7-6-13-20(21)22/h3-16,24,26H,1-2H3/t24-/m0/s1.
What are the key properties of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate?
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 462.53 g/mol, XLogP of 4.20, 7 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] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2653795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).