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

C11H9BrN2 — CID 83488345

IUPAC4-bromo-3-(isocyanomethyl)-1-methylindole
SMILES[C-]#[N+]Cc1cn(C)c2cccc(Br)c12
InChIInChI=1S/C11H9BrN2/c1-13-6-8-7-14(2)10-5-3-4-9(12)11(8)10/h3-5,7H,6H2,2H3
InChIKeyBMBGFLBTJJDUDU-UHFFFAOYSA-N
MW249.11 g/mol
LogP3.36
Rot. Bonds1

About 4-bromo-3-(isocyanomethyl)-1-methylindole

4-bromo-3-(isocyanomethyl)-1-methylindole (PubChem CID 83488345) has the molecular formula C11H9BrN2 and a molecular weight of 249.11 g/mol. Its IUPAC name is 4-bromo-3-(isocyanomethyl)-1-methylindole.

Molecular Properties

Compound Name4-bromo-3-(isocyanomethyl)-1-methylindole
PubChem CID83488345
Molecular FormulaC11H9BrN2
Molecular Weight249.11 g/mol
Exact Mass247.99
IUPAC Name4-bromo-3-(isocyanomethyl)-1-methylindole
SMILES[C-]#[N+]Cc1cn(C)c2cccc(Br)c12
InChIInChI=1S/C11H9BrN2/c1-13-6-8-7-14(2)10-5-3-4-9(12)11(8)10/h3-5,7H,6H2,2H3
InChIKeyBMBGFLBTJJDUDU-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-(2-isocyanoethyl)-1-methylindole
CID 83488756
7-bromo-3-(isocyanomethyl)-1-methylindole
CID 83488342
4-[(4-bromo-1-methylindol-3-yl)methyl]morpholine
CID 117171194
4-(isocyanomethyl)-1-methylbenzimidazole
CID 83481259
2-(3-bromo-1-methylindol-4-yl)propan-1-ol
CID 117423783
3-[(2-bromophenyl)sulfanylmethyl]-1-methylindole
CID 138982325
1-(4-bromo-1-propan-2-ylindol-3-yl)propan-2-amine
CID 117119705
(4-chloro-1-methylindol-3-yl)methanol
CID 117119629
(3-ethyl-1-methylindol-4-yl)methanamine
CID 115017614
2-(1,4-dimethylindol-3-yl)acetaldehyde
CID 117194756
[2-[2-(4-bromo-1-methylindol-3-yl)ethoxy]-1-(6-diazonioiminocyclohexa-2,4-dien-1-ylidene)-2-oxoethyl]iminoazanide
CID 101443546
3-bromo-1-methylindole
CID 13357736

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(isocyanomethyl)-1-methylindole?
The IUPAC name of 4-bromo-3-(isocyanomethyl)-1-methylindole (CID 83488345) is 4-bromo-3-(isocyanomethyl)-1-methylindole.
What is the SMILES notation for 4-bromo-3-(isocyanomethyl)-1-methylindole?
The canonical SMILES for 4-bromo-3-(isocyanomethyl)-1-methylindole is [C-]#[N+]Cc1cn(C)c2cccc(Br)c12.
What is the InChIKey of 4-bromo-3-(isocyanomethyl)-1-methylindole?
The InChIKey is BMBGFLBTJJDUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2/c1-13-6-8-7-14(2)10-5-3-4-9(12)11(8)10/h3-5,7H,6H2,2H3.
What are the key properties of 4-bromo-3-(isocyanomethyl)-1-methylindole?
4-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 4-bromo-3-(isocyanomethyl)-1-methylindole is sourced from PubChem (CID 83488345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).