3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole

C24H24BrN3O2S — CID 24966734

IUPAC3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole
SMILESCN1CCN(Cc2cccc3c2c(Br)cn3S(=O)(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C24H24BrN3O2S/c1-26-12-14-27(15-13-26)16-19-8-4-10-22-24(19)21(25)17-28(22)31(29,30)23-11-5-7-18-6-2-3-9-20(18)23/h2-11,17H,12-16H2,1H3
InChIKeyPWOCAGVNJPYAMK-UHFFFAOYSA-N
MW498.45 g/mol
LogP4.54
Rot. Bonds4

About 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole

3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole (PubChem CID 24966734) has the molecular formula C24H24BrN3O2S and a molecular weight of 498.45 g/mol. Its IUPAC name is 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole.

Molecular Properties

Compound Name3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole
PubChem CID24966734
Molecular FormulaC24H24BrN3O2S
Molecular Weight498.45 g/mol
Exact Mass497.08
IUPAC Name3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole
SMILESCN1CCN(Cc2cccc3c2c(Br)cn3S(=O)(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C24H24BrN3O2S/c1-26-12-14-27(15-13-26)16-19-8-4-10-22-24(19)21(25)17-28(22)31(29,30)23-11-5-7-18-6-2-3-9-20(18)23/h2-11,17H,12-16H2,1H3
InChIKeyPWOCAGVNJPYAMK-UHFFFAOYSA-N
XLogP4.54
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole?
The IUPAC name of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole (CID 24966734) is 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole.
What is the SMILES notation for 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole?
The canonical SMILES for 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole is CN1CCN(Cc2cccc3c2c(Br)cn3S(=O)(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole?
The InChIKey is PWOCAGVNJPYAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O2S/c1-26-12-14-27(15-13-26)16-19-8-4-10-22-24(19)21(25)17-28(22)31(29,30)23-11-5-7-18-6-2-3-9-20(18)23/h2-11,17H,12-16H2,1H3.
What are the key properties of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole?
3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole has a molecular weight of 498.45 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole is sourced from PubChem (CID 24966734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).