1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one

C25H19NO3S — CID 134852452

IUPAC1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)C#Cc3ccccc3)c(C)c3ccccc32)cc1
InChIInChI=1S/C25H19NO3S/c1-18-12-15-21(16-13-18)30(28,29)26-23-11-7-6-10-22(23)19(2)25(26)24(27)17-14-20-8-4-3-5-9-20/h3-13,15-16H,1-2H3
InChIKeyOETIWGALDUJAHE-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.73
Rot. Bonds3

About 1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one

1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one (PubChem CID 134852452) has the molecular formula C25H19NO3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one
PubChem CID134852452
Molecular FormulaC25H19NO3S
Molecular Weight413.50 g/mol
Exact Mass413.11
IUPAC Name1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)C#Cc3ccccc3)c(C)c3ccccc32)cc1
InChIInChI=1S/C25H19NO3S/c1-18-12-15-21(16-13-18)30(28,29)26-23-11-7-6-10-22(23)19(2)25(26)24(27)17-14-20-8-4-3-5-9-20/h3-13,15-16H,1-2H3
InChIKeyOETIWGALDUJAHE-UHFFFAOYSA-N
XLogP4.73
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(benzenesulfonyl)-3-methylindol-2-yl]-phenylmethanone
CID 10452101
3-hydroxy-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 133054783
3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole
CID 137395262
2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
CID 10620251
methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate
CID 135033651
methyl 1,4-dimethyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
CID 135033650
N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine
CID 177394867
3-(3-carbazol-9-ylcarbazol-9-yl)-9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazole
CID 24814813
3-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]-9-[9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazole
CID 25209134
(E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one
CID 10427309
2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole
CID 139886765
3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole
CID 175597794

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one (CID 134852452) is 1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one is Cc1ccc(S(=O)(=O)n2c(C(=O)C#Cc3ccccc3)c(C)c3ccccc32)cc1.
What is the InChIKey of 1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is OETIWGALDUJAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO3S/c1-18-12-15-21(16-13-18)30(28,29)26-23-11-7-6-10-22(23)19(2)25(26)24(27)17-14-20-8-4-3-5-9-20/h3-13,15-16H,1-2H3.
What are the key properties of 1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one?
1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 413.50 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 134852452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).