1-[5-bromo-6-[[2-(1-hydroxyethenyl)-5-phenylphenyl]methylsulfonyl]-2,3-dihydroindol-1-yl]ethanone

C25H22BrNO4S — CID 148860398

IUPAC1-[5-bromo-6-[[2-(1-hydroxyethenyl)-5-phenylphenyl]methylsulfonyl]-2,3-dihydroindol-1-yl]ethanone
SMILESC=C(O)c1ccc(-c2ccccc2)cc1CS(=O)(=O)c1cc2c(cc1Br)CCN2C(C)=O
InChIInChI=1S/C25H22BrNO4S/c1-16(28)22-9-8-19(18-6-4-3-5-7-18)12-21(22)15-32(30,31)25-14-24-20(13-23(25)26)10-11-27(24)17(2)29/h3-9,12-14,28H,1,10-11,15H2,2H3
InChIKeyOZFBDXFBOCDLTK-UHFFFAOYSA-N
MW512.43 g/mol
LogP5.53
Rot. Bonds5

About 1-[5-bromo-6-[[2-(1-hydroxyethenyl)-5-phenylphenyl]methylsulfonyl]-2,3-dihydroindol-1-yl]ethanone

1-[5-bromo-6-[[2-(1-hydroxyethenyl)-5-phenylphenyl]methylsulfonyl]-2,3-dihydroindol-1-yl]ethanone (PubChem CID 148860398) has the molecular formula C25H22BrNO4S and a molecular weight of 512.43 g/mol. Its IUPAC name is 1-[5-bromo-6-[[2-(1-hydroxyethenyl)-5-phenylphenyl]methylsulfonyl]-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-6-[[2-(1-hydroxyethenyl)-5-phenylphenyl]methylsulfonyl]-2,3-dihydroindol-1-yl]ethanone
PubChem CID148860398
Molecular FormulaC25H22BrNO4S
Molecular Weight512.43 g/mol
Exact Mass511.05
IUPAC Name1-[5-bromo-6-[[2-(1-hydroxyethenyl)-5-phenylphenyl]methylsulfonyl]-2,3-dihydroindol-1-yl]ethanone
SMILESC=C(O)c1ccc(-c2ccccc2)cc1CS(=O)(=O)c1cc2c(cc1Br)CCN2C(C)=O
InChIInChI=1S/C25H22BrNO4S/c1-16(28)22-9-8-19(18-6-4-3-5-7-18)12-21(22)15-32(30,31)25-14-24-20(13-23(25)26)10-11-27(24)17(2)29/h3-9,12-14,28H,1,10-11,15H2,2H3
InChIKeyOZFBDXFBOCDLTK-UHFFFAOYSA-N
XLogP5.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.43
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonamide
CID 55151149
N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide
CID 138484840
1-acetyl-5-bromo-N-(2-methoxyethyl)-2,3-dihydroindole-6-sulfonamide
CID 46503628
methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate
CID 118906193
N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]acetamide
CID 118906182
1-[2-[(3,5-dichlorophenyl)sulfonylmethyl]-4-phenylphenyl]ethenol
CID 159695182
1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonamide;1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonyl chloride
CID 161326108
1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)propan-1-one
CID 43164765
2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 46248416
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]propan-2-one
CID 82540699
1-acetyl-5-bromo-2,3-dihydroindole-6-carbaldehyde
CID 60758043
1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 46504137

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-6-[[2-(1-hydroxyethenyl)-5-phenylphenyl]methylsulfonyl]-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-bromo-6-[[2-(1-hydroxyethenyl)-5-phenylphenyl]methylsulfonyl]-2,3-dihydroindol-1-yl]ethanone (CID 148860398) is 1-[5-bromo-6-[[2-(1-hydroxyethenyl)-5-phenylphenyl]methylsulfonyl]-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-bromo-6-[[2-(1-hydroxyethenyl)-5-phenylphenyl]methylsulfonyl]-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-bromo-6-[[2-(1-hydroxyethenyl)-5-phenylphenyl]methylsulfonyl]-2,3-dihydroindol-1-yl]ethanone is C=C(O)c1ccc(-c2ccccc2)cc1CS(=O)(=O)c1cc2c(cc1Br)CCN2C(C)=O.
What is the InChIKey of 1-[5-bromo-6-[[2-(1-hydroxyethenyl)-5-phenylphenyl]methylsulfonyl]-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is OZFBDXFBOCDLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO4S/c1-16(28)22-9-8-19(18-6-4-3-5-7-18)12-21(22)15-32(30,31)25-14-24-20(13-23(25)26)10-11-27(24)17(2)29/h3-9,12-14,28H,1,10-11,15H2,2H3.
What are the key properties of 1-[5-bromo-6-[[2-(1-hydroxyethenyl)-5-phenylphenyl]methylsulfonyl]-2,3-dihydroindol-1-yl]ethanone?
1-[5-bromo-6-[[2-(1-hydroxyethenyl)-5-phenylphenyl]methylsulfonyl]-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 512.43 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-6-[[2-(1-hydroxyethenyl)-5-phenylphenyl]methylsulfonyl]-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 148860398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).