4,5,6-tribromo-2,3-bis(methylsulfanyl)-1H-indole

C10H8Br3NS2 — CID 14503989

IUPAC4,5,6-tribromo-2,3-bis(methylsulfanyl)-1H-indole
SMILESCSc1[nH]c2cc(Br)c(Br)c(Br)c2c1SC
InChIInChI=1S/C10H8Br3NS2/c1-15-9-6-5(14-10(9)16-2)3-4(11)7(12)8(6)13/h3,14H,1-2H3
InChIKeyKHYRMWFKXMLZCD-UHFFFAOYSA-N
MW446.03 g/mol
LogP5.90
Rot. Bonds2

About 4,5,6-tribromo-2,3-bis(methylsulfanyl)-1H-indole

4,5,6-tribromo-2,3-bis(methylsulfanyl)-1H-indole (PubChem CID 14503989) has the molecular formula C10H8Br3NS2 and a molecular weight of 446.03 g/mol. Its IUPAC name is 4,5,6-tribromo-2,3-bis(methylsulfanyl)-1H-indole.

Molecular Properties

Compound Name4,5,6-tribromo-2,3-bis(methylsulfanyl)-1H-indole
PubChem CID14503989
Molecular FormulaC10H8Br3NS2
Molecular Weight446.03 g/mol
Exact Mass442.76
IUPAC Name4,5,6-tribromo-2,3-bis(methylsulfanyl)-1H-indole
SMILESCSc1[nH]c2cc(Br)c(Br)c(Br)c2c1SC
InChIInChI=1S/C10H8Br3NS2/c1-15-9-6-5(14-10(9)16-2)3-4(11)7(12)8(6)13/h3,14H,1-2H3
InChIKeyKHYRMWFKXMLZCD-UHFFFAOYSA-N
XLogP5.90
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.03
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,5,6-tribromo-2,3-bis(methylsulfanyl)-1H-indole?
The IUPAC name of 4,5,6-tribromo-2,3-bis(methylsulfanyl)-1H-indole (CID 14503989) is 4,5,6-tribromo-2,3-bis(methylsulfanyl)-1H-indole.
What is the SMILES notation for 4,5,6-tribromo-2,3-bis(methylsulfanyl)-1H-indole?
The canonical SMILES for 4,5,6-tribromo-2,3-bis(methylsulfanyl)-1H-indole is CSc1[nH]c2cc(Br)c(Br)c(Br)c2c1SC.
What is the InChIKey of 4,5,6-tribromo-2,3-bis(methylsulfanyl)-1H-indole?
The InChIKey is KHYRMWFKXMLZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br3NS2/c1-15-9-6-5(14-10(9)16-2)3-4(11)7(12)8(6)13/h3,14H,1-2H3.
What are the key properties of 4,5,6-tribromo-2,3-bis(methylsulfanyl)-1H-indole?
4,5,6-tribromo-2,3-bis(methylsulfanyl)-1H-indole has a molecular weight of 446.03 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tribromo-2,3-bis(methylsulfanyl)-1H-indole is sourced from PubChem (CID 14503989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).