2,4,5,6-tetrabromo-3-methylsulfanyl-1H-indole

C9H5Br4NS — CID 14503988

IUPAC2,4,5,6-tetrabromo-3-methylsulfanyl-1H-indole
SMILESCSc1c(Br)[nH]c2cc(Br)c(Br)c(Br)c12
InChIInChI=1S/C9H5Br4NS/c1-15-8-5-4(14-9(8)13)2-3(10)6(11)7(5)12/h2,14H,1H3
InChIKeyDXKZUNOMDOVWPE-UHFFFAOYSA-N
MW478.83 g/mol
LogP5.94
Rot. Bonds1

About 2,4,5,6-tetrabromo-3-methylsulfanyl-1H-indole

2,4,5,6-tetrabromo-3-methylsulfanyl-1H-indole (PubChem CID 14503988) has the molecular formula C9H5Br4NS and a molecular weight of 478.83 g/mol. Its IUPAC name is 2,4,5,6-tetrabromo-3-methylsulfanyl-1H-indole.

Molecular Properties

Compound Name2,4,5,6-tetrabromo-3-methylsulfanyl-1H-indole
PubChem CID14503988
Molecular FormulaC9H5Br4NS
Molecular Weight478.83 g/mol
Exact Mass474.69
IUPAC Name2,4,5,6-tetrabromo-3-methylsulfanyl-1H-indole
SMILESCSc1c(Br)[nH]c2cc(Br)c(Br)c(Br)c12
InChIInChI=1S/C9H5Br4NS/c1-15-8-5-4(14-9(8)13)2-3(10)6(11)7(5)12/h2,14H,1H3
InChIKeyDXKZUNOMDOVWPE-UHFFFAOYSA-N
XLogP5.94
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.83
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5,6-tetrabromo-3-methylsulfanyl-1H-indole?
The IUPAC name of 2,4,5,6-tetrabromo-3-methylsulfanyl-1H-indole (CID 14503988) is 2,4,5,6-tetrabromo-3-methylsulfanyl-1H-indole.
What is the SMILES notation for 2,4,5,6-tetrabromo-3-methylsulfanyl-1H-indole?
The canonical SMILES for 2,4,5,6-tetrabromo-3-methylsulfanyl-1H-indole is CSc1c(Br)[nH]c2cc(Br)c(Br)c(Br)c12.
What is the InChIKey of 2,4,5,6-tetrabromo-3-methylsulfanyl-1H-indole?
The InChIKey is DXKZUNOMDOVWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br4NS/c1-15-8-5-4(14-9(8)13)2-3(10)6(11)7(5)12/h2,14H,1H3.
What are the key properties of 2,4,5,6-tetrabromo-3-methylsulfanyl-1H-indole?
2,4,5,6-tetrabromo-3-methylsulfanyl-1H-indole has a molecular weight of 478.83 g/mol, XLogP of 5.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,6-tetrabromo-3-methylsulfanyl-1H-indole is sourced from PubChem (CID 14503988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).