[5-bromo-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]methyl thiohypofluorite

C15H19BrFN3S — CID 87826994

IUPAC[5-bromo-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]methyl thiohypofluorite
SMILESCN1CCN(Cc2c(CSF)[nH]c3ccc(Br)cc23)CC1
InChIInChI=1S/C15H19BrFN3S/c1-19-4-6-20(7-5-19)9-13-12-8-11(16)2-3-14(12)18-15(13)10-21-17/h2-3,8,18H,4-7,9-10H2,1H3
InChIKeyDHZALEXNVQGMJR-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.80
Rot. Bonds4

About [5-bromo-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]methyl thiohypofluorite

[5-bromo-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]methyl thiohypofluorite (PubChem CID 87826994) has the molecular formula C15H19BrFN3S and a molecular weight of 372.31 g/mol. Its IUPAC name is [5-bromo-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]methyl thiohypofluorite.

Molecular Properties

Compound Name[5-bromo-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]methyl thiohypofluorite
PubChem CID87826994
Molecular FormulaC15H19BrFN3S
Molecular Weight372.31 g/mol
Exact Mass371.05
IUPAC Name[5-bromo-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]methyl thiohypofluorite
SMILESCN1CCN(Cc2c(CSF)[nH]c3ccc(Br)cc23)CC1
InChIInChI=1S/C15H19BrFN3S/c1-19-4-6-20(7-5-19)9-13-12-8-11(16)2-3-14(12)18-15(13)10-21-17/h2-3,8,18H,4-7,9-10H2,1H3
InChIKeyDHZALEXNVQGMJR-UHFFFAOYSA-N
XLogP3.80
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-bromo-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]methyl thiohypofluorite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]methyl thiohypofluorite?
The IUPAC name of [5-bromo-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]methyl thiohypofluorite (CID 87826994) is [5-bromo-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]methyl thiohypofluorite.
What is the SMILES notation for [5-bromo-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]methyl thiohypofluorite?
The canonical SMILES for [5-bromo-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]methyl thiohypofluorite is CN1CCN(Cc2c(CSF)[nH]c3ccc(Br)cc23)CC1.
What is the InChIKey of [5-bromo-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]methyl thiohypofluorite?
The InChIKey is DHZALEXNVQGMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN3S/c1-19-4-6-20(7-5-19)9-13-12-8-11(16)2-3-14(12)18-15(13)10-21-17/h2-3,8,18H,4-7,9-10H2,1H3.
What are the key properties of [5-bromo-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]methyl thiohypofluorite?
[5-bromo-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]methyl thiohypofluorite has a molecular weight of 372.31 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]methyl thiohypofluorite is sourced from PubChem (CID 87826994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).