2,3,6-tribromo-1-methylindole

C9H6Br3N — CID 636777

IUPAC2,3,6-tribromo-1-methylindole
SMILESCn1c(Br)c(Br)c2ccc(Br)cc21
InChIInChI=1S/C9H6Br3N/c1-13-7-4-5(10)2-3-6(7)8(11)9(13)12/h2-4H,1H3
InChIKeyVNXWBQUYRZQEEF-UHFFFAOYSA-N
MW367.87 g/mol
LogP4.47
Rot. Bonds

About 2,3,6-tribromo-1-methylindole

2,3,6-tribromo-1-methylindole (PubChem CID 636777) has the molecular formula C9H6Br3N and a molecular weight of 367.87 g/mol. Its IUPAC name is 2,3,6-tribromo-1-methylindole.

Molecular Properties

Compound Name2,3,6-tribromo-1-methylindole
PubChem CID636777
Molecular FormulaC9H6Br3N
Molecular Weight367.87 g/mol
Exact Mass364.81
IUPAC Name2,3,6-tribromo-1-methylindole
SMILESCn1c(Br)c(Br)c2ccc(Br)cc21
InChIInChI=1S/C9H6Br3N/c1-13-7-4-5(10)2-3-6(7)8(11)9(13)12/h2-4H,1H3
InChIKeyVNXWBQUYRZQEEF-UHFFFAOYSA-N
XLogP4.47
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-tribromo-1-methylindole?
The IUPAC name of 2,3,6-tribromo-1-methylindole (CID 636777) is 2,3,6-tribromo-1-methylindole.
What is the SMILES notation for 2,3,6-tribromo-1-methylindole?
The canonical SMILES for 2,3,6-tribromo-1-methylindole is Cn1c(Br)c(Br)c2ccc(Br)cc21.
What is the InChIKey of 2,3,6-tribromo-1-methylindole?
The InChIKey is VNXWBQUYRZQEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br3N/c1-13-7-4-5(10)2-3-6(7)8(11)9(13)12/h2-4H,1H3.
What are the key properties of 2,3,6-tribromo-1-methylindole?
2,3,6-tribromo-1-methylindole has a molecular weight of 367.87 g/mol, XLogP of 4.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-tribromo-1-methylindole is sourced from PubChem (CID 636777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).