[2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C23H18BrNO5S — CID 23960074

IUPAC[2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1cccc(Br)c1
InChIInChI=1S/C23H18BrNO5S/c24-19-8-3-6-17(13-19)22(26)15-30-23(27)18-7-4-9-20(14-18)31(28,29)25-12-11-16-5-1-2-10-21(16)25/h1-10,13-14H,11-12,15H2
InChIKeyFIRPTQNAYQLRCE-UHFFFAOYSA-N
MW500.37 g/mol
LogP4.24
Rot. Bonds6

About [2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 23960074) has the molecular formula C23H18BrNO5S and a molecular weight of 500.37 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID23960074
Molecular FormulaC23H18BrNO5S
Molecular Weight500.37 g/mol
Exact Mass499.01
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1cccc(Br)c1
InChIInChI=1S/C23H18BrNO5S/c24-19-8-3-6-17(13-19)22(26)15-30-23(27)18-7-4-9-20(14-18)31(28,29)25-12-11-16-5-1-2-10-21(16)25/h1-10,13-14H,11-12,15H2
InChIKeyFIRPTQNAYQLRCE-UHFFFAOYSA-N
XLogP4.24
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
[2-(methylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8663402
(2-anilino-2-oxoethyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551453
[2-(tert-butylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406740
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 25425875
(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406084
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 29386743
[2-(cyclohexylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551475
(2-chlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551424
methyl 5-[2-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30025575
[2-(2-ethoxyanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 29141875
pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 40711757

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 23960074) is [2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is FIRPTQNAYQLRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO5S/c24-19-8-3-6-17(13-19)22(26)15-30-23(27)18-7-4-9-20(14-18)31(28,29)25-12-11-16-5-1-2-10-21(16)25/h1-10,13-14H,11-12,15H2.
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
[2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 500.37 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 23960074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).