5-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole

C23H29N3O2S — CID 25024146

IUPAC5-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole
SMILESCC(C)c1ccc(S(=O)(=O)n2ccc3cc(CN4CCN(C)CC4)ccc32)cc1
InChIInChI=1S/C23H29N3O2S/c1-18(2)20-5-7-22(8-6-20)29(27,28)26-11-10-21-16-19(4-9-23(21)26)17-25-14-12-24(3)13-15-25/h4-11,16,18H,12-15,17H2,1-3H3
InChIKeyHGMNPLGJPRITQB-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.75
Rot. Bonds5

About 5-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole

5-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole (PubChem CID 25024146) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 5-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole.

Molecular Properties

Compound Name5-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole
PubChem CID25024146
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name5-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole
SMILESCC(C)c1ccc(S(=O)(=O)n2ccc3cc(CN4CCN(C)CC4)ccc32)cc1
InChIInChI=1S/C23H29N3O2S/c1-18(2)20-5-7-22(8-6-20)29(27,28)26-11-10-21-16-19(4-9-23(21)26)17-25-14-12-24(3)13-15-25/h4-11,16,18H,12-15,17H2,1-3H3
InChIKeyHGMNPLGJPRITQB-UHFFFAOYSA-N
XLogP3.75
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole?
The IUPAC name of 5-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole (CID 25024146) is 5-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole.
What is the SMILES notation for 5-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole?
The canonical SMILES for 5-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole is CC(C)c1ccc(S(=O)(=O)n2ccc3cc(CN4CCN(C)CC4)ccc32)cc1.
What is the InChIKey of 5-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole?
The InChIKey is HGMNPLGJPRITQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-18(2)20-5-7-22(8-6-20)29(27,28)26-11-10-21-16-19(4-9-23(21)26)17-25-14-12-24(3)13-15-25/h4-11,16,18H,12-15,17H2,1-3H3.
What are the key properties of 5-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole?
5-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole has a molecular weight of 411.57 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole is sourced from PubChem (CID 25024146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).