3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione

C33H29NO4S2 — CID 101393519

IUPAC3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)c1c(Sc2ccccc2)ccc2c1c(Cc1ccccc1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H29NO4S2/c1-22-14-16-28(17-15-22)40(37,38)34-21-26(20-25-10-6-4-7-11-25)32-29(34)18-19-30(39-27-12-8-5-9-13-27)33(32)31(23(2)35)24(3)36/h4-19,21,31H,20H2,1-3H3
InChIKeyLHAOFAWHYOWEHI-UHFFFAOYSA-N
MW567.73 g/mol
LogP7.19
Rot. Bonds9

About 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione

3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione (PubChem CID 101393519) has the molecular formula C33H29NO4S2 and a molecular weight of 567.73 g/mol. Its IUPAC name is 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione
PubChem CID101393519
Molecular FormulaC33H29NO4S2
Molecular Weight567.73 g/mol
Exact Mass567.15
IUPAC Name3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)c1c(Sc2ccccc2)ccc2c1c(Cc1ccccc1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H29NO4S2/c1-22-14-16-28(17-15-22)40(37,38)34-21-26(20-25-10-6-4-7-11-25)32-29(34)18-19-30(39-27-12-8-5-9-13-27)33(32)31(23(2)35)24(3)36/h4-19,21,31H,20H2,1-3H3
InChIKeyLHAOFAWHYOWEHI-UHFFFAOYSA-N
XLogP7.19
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid
CID 20623727
1-(benzenesulfonyl)-3-benzylindole
CID 86142945
3-[1-(benzenesulfonyl)-5-methylindol-3-yl]propanoic acid
CID 18449981
2-benzyl-N-(4-methylphenyl)sulfonylbenzamide
CID 132940994
methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 101097724
benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
CID 87356866
benzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate
CID 175364963
methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate
CID 90443816
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
3-benzyl-2-(4-methylphenyl)sulfonyl-4H-indeno[1,2-c]pyrrole
CID 154715131
2-methyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethyl)imidazole
CID 102232968
2-(5-methyl-2-phenylsulfanylphenyl)acetic acid
CID 12539105

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione?
The IUPAC name of 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione (CID 101393519) is 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione.
What is the SMILES notation for 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione?
The canonical SMILES for 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione is CC(=O)C(C(C)=O)c1c(Sc2ccccc2)ccc2c1c(Cc1ccccc1)cn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione?
The InChIKey is LHAOFAWHYOWEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO4S2/c1-22-14-16-28(17-15-22)40(37,38)34-21-26(20-25-10-6-4-7-11-25)32-29(34)18-19-30(39-27-12-8-5-9-13-27)33(32)31(23(2)35)24(3)36/h4-19,21,31H,20H2,1-3H3.
What are the key properties of 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione?
3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione has a molecular weight of 567.73 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione is sourced from PubChem (CID 101393519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).