1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole

C21H25N3O2S — CID 10091389

IUPAC1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCc1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3ccccc32)cc1
InChIInChI=1S/C21H25N3O2S/c1-17-7-9-19(10-8-17)27(25,26)24-16-18(20-5-3-4-6-21(20)24)15-23-13-11-22(2)12-14-23/h3-10,16H,11-15H2,1-2H3
InChIKeyHIMJPFQZTGXGGE-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.93
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole

1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole (PubChem CID 10091389) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
PubChem CID10091389
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCc1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3ccccc32)cc1
InChIInChI=1S/C21H25N3O2S/c1-17-7-9-19(10-8-17)27(25,26)24-16-18(20-5-3-4-6-21(20)24)15-23-13-11-22(2)12-14-23/h3-10,16H,11-15H2,1-2H3
InChIKeyHIMJPFQZTGXGGE-UHFFFAOYSA-N
XLogP2.93
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole (CID 10091389) is 1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole is Cc1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3ccccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
The InChIKey is HIMJPFQZTGXGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-17-7-9-19(10-8-17)27(25,26)24-16-18(20-5-3-4-6-21(20)24)15-23-13-11-22(2)12-14-23/h3-10,16H,11-15H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole has a molecular weight of 383.52 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole is sourced from PubChem (CID 10091389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).