3-methyl-3-[(1-methylsulfonyl-2-phenylindol-3-yl)methyl]-2H-inden-1-one

C26H23NO3S — CID 175094146

IUPAC3-methyl-3-[(1-methylsulfonyl-2-phenylindol-3-yl)methyl]-2H-inden-1-one
SMILESCC1(Cc2c(-c3ccccc3)n(S(C)(=O)=O)c3ccccc23)CC(=O)c2ccccc21
InChIInChI=1S/C26H23NO3S/c1-26(17-24(28)20-13-6-8-14-22(20)26)16-21-19-12-7-9-15-23(19)27(31(2,29)30)25(21)18-10-4-3-5-11-18/h3-15H,16-17H2,1-2H3
InChIKeyCIGWQUAFBMGUMB-UHFFFAOYSA-N
MW429.54 g/mol
LogP5.20
Rot. Bonds4

About 3-methyl-3-[(1-methylsulfonyl-2-phenylindol-3-yl)methyl]-2H-inden-1-one

3-methyl-3-[(1-methylsulfonyl-2-phenylindol-3-yl)methyl]-2H-inden-1-one (PubChem CID 175094146) has the molecular formula C26H23NO3S and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-methyl-3-[(1-methylsulfonyl-2-phenylindol-3-yl)methyl]-2H-inden-1-one.

Molecular Properties

Compound Name3-methyl-3-[(1-methylsulfonyl-2-phenylindol-3-yl)methyl]-2H-inden-1-one
PubChem CID175094146
Molecular FormulaC26H23NO3S
Molecular Weight429.54 g/mol
Exact Mass429.14
IUPAC Name3-methyl-3-[(1-methylsulfonyl-2-phenylindol-3-yl)methyl]-2H-inden-1-one
SMILESCC1(Cc2c(-c3ccccc3)n(S(C)(=O)=O)c3ccccc23)CC(=O)c2ccccc21
InChIInChI=1S/C26H23NO3S/c1-26(17-24(28)20-13-6-8-14-22(20)26)16-21-19-12-7-9-15-23(19)27(31(2,29)30)25(21)18-10-4-3-5-11-18/h3-15H,16-17H2,1-2H3
InChIKeyCIGWQUAFBMGUMB-UHFFFAOYSA-N
XLogP5.20
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one
CID 156633024
(3S)-3-[[2-tert-butyl-1-(4-methylphenyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one
CID 175090718
(3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3,6-dimethyl-2H-inden-1-one
CID 164683408
(1-methylsulfonyl-2-phenylindol-3-yl)boronic acid
CID 162416582
(3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one
CID 102415186
2-(4-chlorophenyl)-N,N-diethyl-1-methylsulfonylindol-3-amine
CID 56957362
dimethyl 5-methylsulfonyl-11-oxobenzo[b]carbazole-6,6-dicarboxylate
CID 15274941
11,11-dimethyl-5-(4-phenylphenyl)indeno[1,2-b]carbazole
CID 58059239
3-fluoro-3-methyl-2H-inden-1-one
CID 122380797
2-(9,9-dimethylfluoren-2-yl)-3-(1,2-diphenylindol-3-yl)-1-[4-(4-phenylphenyl)phenyl]indole
CID 129085606
2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid
CID 12822852
1-methyl-3-methylsulfonyl-2-phenylindole
CID 102275352

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(1-methylsulfonyl-2-phenylindol-3-yl)methyl]-2H-inden-1-one?
The IUPAC name of 3-methyl-3-[(1-methylsulfonyl-2-phenylindol-3-yl)methyl]-2H-inden-1-one (CID 175094146) is 3-methyl-3-[(1-methylsulfonyl-2-phenylindol-3-yl)methyl]-2H-inden-1-one.
What is the SMILES notation for 3-methyl-3-[(1-methylsulfonyl-2-phenylindol-3-yl)methyl]-2H-inden-1-one?
The canonical SMILES for 3-methyl-3-[(1-methylsulfonyl-2-phenylindol-3-yl)methyl]-2H-inden-1-one is CC1(Cc2c(-c3ccccc3)n(S(C)(=O)=O)c3ccccc23)CC(=O)c2ccccc21.
What is the InChIKey of 3-methyl-3-[(1-methylsulfonyl-2-phenylindol-3-yl)methyl]-2H-inden-1-one?
The InChIKey is CIGWQUAFBMGUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3S/c1-26(17-24(28)20-13-6-8-14-22(20)26)16-21-19-12-7-9-15-23(19)27(31(2,29)30)25(21)18-10-4-3-5-11-18/h3-15H,16-17H2,1-2H3.
What are the key properties of 3-methyl-3-[(1-methylsulfonyl-2-phenylindol-3-yl)methyl]-2H-inden-1-one?
3-methyl-3-[(1-methylsulfonyl-2-phenylindol-3-yl)methyl]-2H-inden-1-one has a molecular weight of 429.54 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(1-methylsulfonyl-2-phenylindol-3-yl)methyl]-2H-inden-1-one is sourced from PubChem (CID 175094146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).