7-bromo-3-(isocyanomethyl)-1-methylindole

C11H9BrN2 — CID 83488342

IUPAC7-bromo-3-(isocyanomethyl)-1-methylindole
SMILES[C-]#[N+]Cc1cn(C)c2c(Br)cccc12
InChIInChI=1S/C11H9BrN2/c1-13-6-8-7-14(2)11-9(8)4-3-5-10(11)12/h3-5,7H,6H2,2H3
InChIKeyGLQOQWBQTRSHNE-UHFFFAOYSA-N
MW249.11 g/mol
LogP3.36
Rot. Bonds1

About 7-bromo-3-(isocyanomethyl)-1-methylindole

7-bromo-3-(isocyanomethyl)-1-methylindole (PubChem CID 83488342) has the molecular formula C11H9BrN2 and a molecular weight of 249.11 g/mol. Its IUPAC name is 7-bromo-3-(isocyanomethyl)-1-methylindole.

Molecular Properties

Compound Name7-bromo-3-(isocyanomethyl)-1-methylindole
PubChem CID83488342
Molecular FormulaC11H9BrN2
Molecular Weight249.11 g/mol
Exact Mass247.99
IUPAC Name7-bromo-3-(isocyanomethyl)-1-methylindole
SMILES[C-]#[N+]Cc1cn(C)c2c(Br)cccc12
InChIInChI=1S/C11H9BrN2/c1-13-6-8-7-14(2)11-9(8)4-3-5-10(11)12/h3-5,7H,6H2,2H3
InChIKeyGLQOQWBQTRSHNE-UHFFFAOYSA-N
XLogP3.36
TPSA9.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-(isocyanomethyl)-1-methylindole
CID 83488345
1-(7-bromo-1-methylindol-3-yl)propan-2-ol
CID 83675918
4-bromo-3-(2-isocyanoethyl)-1-methylindole
CID 83488756
1-(7-bromo-1-methylindol-3-yl)cyclopropan-1-amine
CID 82667138
1-(7-bromo-1-methylindol-3-yl)-N-methylethanamine
CID 117197621
3-acetyl-8-bromo-1-methylquinolin-4-one
CID 86732744
7-bromo-3-(ethoxymethyl)-1-propan-2-ylindole
CID 117182588
2-(7-bromo-1-propan-2-ylindol-3-yl)ethanol
CID 117197647
1-(7-bromo-1-propan-2-ylindol-3-yl)-N-methylmethanamine
CID 117182310
2-(3-bromo-1-methylindol-7-yl)ethanol
CID 117388124
2-(3-bromo-1-methylindol-7-yl)ethanamine
CID 83900729
ethyl 2-amino-2-(7-bromo-1-methylindol-3-yl)acetate
CID 115073311

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(isocyanomethyl)-1-methylindole?
The IUPAC name of 7-bromo-3-(isocyanomethyl)-1-methylindole (CID 83488342) is 7-bromo-3-(isocyanomethyl)-1-methylindole.
What is the SMILES notation for 7-bromo-3-(isocyanomethyl)-1-methylindole?
The canonical SMILES for 7-bromo-3-(isocyanomethyl)-1-methylindole is [C-]#[N+]Cc1cn(C)c2c(Br)cccc12.
What is the InChIKey of 7-bromo-3-(isocyanomethyl)-1-methylindole?
The InChIKey is GLQOQWBQTRSHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2/c1-13-6-8-7-14(2)11-9(8)4-3-5-10(11)12/h3-5,7H,6H2,2H3.
What are the key properties of 7-bromo-3-(isocyanomethyl)-1-methylindole?
7-bromo-3-(isocyanomethyl)-1-methylindole has a molecular weight of 249.11 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(isocyanomethyl)-1-methylindole is sourced from PubChem (CID 83488342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).