5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole

C21H23BrFN3S — CID 16661936

IUPAC5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole
SMILESCN1CCN(Cc2c(CSc3ccc(F)cc3)[nH]c3ccc(Br)cc23)CC1
InChIInChI=1S/C21H23BrFN3S/c1-25-8-10-26(11-9-25)13-19-18-12-15(22)2-7-20(18)24-21(19)14-27-17-5-3-16(23)4-6-17/h2-7,12,24H,8-11,13-14H2,1H3
InChIKeyUCLIGLSELXGZFK-UHFFFAOYSA-N
MW448.41 g/mol
LogP5.11
Rot. Bonds5

About 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole

5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole (PubChem CID 16661936) has the molecular formula C21H23BrFN3S and a molecular weight of 448.41 g/mol. Its IUPAC name is 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole.

Molecular Properties

Compound Name5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole
PubChem CID16661936
Molecular FormulaC21H23BrFN3S
Molecular Weight448.41 g/mol
Exact Mass447.08
IUPAC Name5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole
SMILESCN1CCN(Cc2c(CSc3ccc(F)cc3)[nH]c3ccc(Br)cc23)CC1
InChIInChI=1S/C21H23BrFN3S/c1-25-8-10-26(11-9-25)13-19-18-12-15(22)2-7-20(18)24-21(19)14-27-17-5-3-16(23)4-6-17/h2-7,12,24H,8-11,13-14H2,1H3
InChIKeyUCLIGLSELXGZFK-UHFFFAOYSA-N
XLogP5.11
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.41
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole?
The IUPAC name of 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole (CID 16661936) is 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole.
What is the SMILES notation for 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole?
The canonical SMILES for 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole is CN1CCN(Cc2c(CSc3ccc(F)cc3)[nH]c3ccc(Br)cc23)CC1.
What is the InChIKey of 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole?
The InChIKey is UCLIGLSELXGZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3S/c1-25-8-10-26(11-9-25)13-19-18-12-15(22)2-7-20(18)24-21(19)14-27-17-5-3-16(23)4-6-17/h2-7,12,24H,8-11,13-14H2,1H3.
What are the key properties of 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole?
5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole has a molecular weight of 448.41 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole is sourced from PubChem (CID 16661936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).