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

C24H17F2NO5S — CID 16513220

IUPAC[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C24H17F2NO5S/c25-24(26)33(30,31)17-12-10-16(11-13-17)23(29)32-22(15-6-2-1-3-7-15)21(28)19-14-27-20-9-5-4-8-18(19)20/h1-14,22,24,27H
InChIKeyIIVFUOWBCYXNRH-UHFFFAOYSA-N
MW469.47 g/mol
LogP4.95
Rot. Bonds7

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

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 16513220) has the molecular formula C24H17F2NO5S and a molecular weight of 469.47 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID16513220
Molecular FormulaC24H17F2NO5S
Molecular Weight469.47 g/mol
Exact Mass469.08
IUPAC Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C24H17F2NO5S/c25-24(26)33(30,31)17-12-10-16(11-13-17)23(29)32-22(15-6-2-1-3-7-15)21(28)19-14-27-20-9-5-4-8-18(19)20/h1-14,22,24,27H
InChIKeyIIVFUOWBCYXNRH-UHFFFAOYSA-N
XLogP4.95
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate
CID 4537879
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate
CID 2557318
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 7966376
[(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] 3-(dimethylsulfamoyl)benzoate
CID 2653795
[(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-[methyl(phenyl)sulfamoyl]benzoate
CID 16530105
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2125094
[(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] 1,3-benzothiazole-6-carboxylate
CID 4830727
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
CID 4571389

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate (CID 16513220) is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate is O=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is IIVFUOWBCYXNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO5S/c25-24(26)33(30,31)17-12-10-16(11-13-17)23(29)32-22(15-6-2-1-3-7-15)21(28)19-14-27-20-9-5-4-8-18(19)20/h1-14,22,24,27H.
What are the key properties of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 469.47 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 16513220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).