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

C20H21BrFN3O2S — CID 24966381

IUPAC3-bromo-1-(4-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCN1CCN(Cc2cccc3c2c(Br)cn3S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21BrFN3O2S/c1-23-9-11-24(12-10-23)13-15-3-2-4-19-20(15)18(21)14-25(19)28(26,27)17-7-5-16(22)6-8-17/h2-8,14H,9-13H2,1H3
InChIKeyPYHZVMAPHSGIOQ-UHFFFAOYSA-N
MW466.38 g/mol
LogP3.53
Rot. Bonds4

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

3-bromo-1-(4-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole (PubChem CID 24966381) has the molecular formula C20H21BrFN3O2S and a molecular weight of 466.38 g/mol. Its IUPAC name is 3-bromo-1-(4-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole.

Molecular Properties

Compound Name3-bromo-1-(4-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
PubChem CID24966381
Molecular FormulaC20H21BrFN3O2S
Molecular Weight466.38 g/mol
Exact Mass465.05
IUPAC Name3-bromo-1-(4-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCN1CCN(Cc2cccc3c2c(Br)cn3S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21BrFN3O2S/c1-23-9-11-24(12-10-23)13-15-3-2-4-19-20(15)18(21)14-25(19)28(26,27)17-7-5-16(22)6-8-17/h2-8,14H,9-13H2,1H3
InChIKeyPYHZVMAPHSGIOQ-UHFFFAOYSA-N
XLogP3.53
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole?
The IUPAC name of 3-bromo-1-(4-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole (CID 24966381) is 3-bromo-1-(4-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole.
What is the SMILES notation for 3-bromo-1-(4-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole?
The canonical SMILES for 3-bromo-1-(4-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole is CN1CCN(Cc2cccc3c2c(Br)cn3S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-bromo-1-(4-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole?
The InChIKey is PYHZVMAPHSGIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3O2S/c1-23-9-11-24(12-10-23)13-15-3-2-4-19-20(15)18(21)14-25(19)28(26,27)17-7-5-16(22)6-8-17/h2-8,14H,9-13H2,1H3.
What are the key properties of 3-bromo-1-(4-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole?
3-bromo-1-(4-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole has a molecular weight of 466.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole is sourced from PubChem (CID 24966381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).