2-methyl-3-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]-1H-indole

C22H27N3O2S — CID 110397450

IUPAC2-methyl-3-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]-1H-indole
SMILESCc1cccc(CS(=O)(=O)N2CCN(Cc3c(C)[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C22H27N3O2S/c1-17-6-5-7-19(14-17)16-28(26,27)25-12-10-24(11-13-25)15-21-18(2)23-22-9-4-3-8-20(21)22/h3-9,14,23H,10-13,15-16H2,1-2H3
InChIKeyWABORLMAFVCRLH-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.43
Rot. Bonds5

About 2-methyl-3-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]-1H-indole

2-methyl-3-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]-1H-indole (PubChem CID 110397450) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-methyl-3-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name2-methyl-3-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]-1H-indole
PubChem CID110397450
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name2-methyl-3-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]-1H-indole
SMILESCc1cccc(CS(=O)(=O)N2CCN(Cc3c(C)[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C22H27N3O2S/c1-17-6-5-7-19(14-17)16-28(26,27)25-12-10-24(11-13-25)15-21-18(2)23-22-9-4-3-8-20(21)22/h3-9,14,23H,10-13,15-16H2,1-2H3
InChIKeyWABORLMAFVCRLH-UHFFFAOYSA-N
XLogP3.43
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-methyl-3-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]-1H-indole 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

3-[2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole
CID 110412528
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
2-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
CID 90571664
1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110397400
1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine
CID 71699058
2-methyl-5-[2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 110395825
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
(4-methylphenyl)-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365452
3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole
CID 110412529
(3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
CID 124619149
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335072

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]-1H-indole?
The IUPAC name of 2-methyl-3-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]-1H-indole (CID 110397450) is 2-methyl-3-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 2-methyl-3-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]-1H-indole?
The canonical SMILES for 2-methyl-3-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]-1H-indole is Cc1cccc(CS(=O)(=O)N2CCN(Cc3c(C)[nH]c4ccccc34)CC2)c1.
What is the InChIKey of 2-methyl-3-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]-1H-indole?
The InChIKey is WABORLMAFVCRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-17-6-5-7-19(14-17)16-28(26,27)25-12-10-24(11-13-25)15-21-18(2)23-22-9-4-3-8-20(21)22/h3-9,14,23H,10-13,15-16H2,1-2H3.
What are the key properties of 2-methyl-3-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]-1H-indole?
2-methyl-3-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]-1H-indole has a molecular weight of 397.54 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 110397450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).