4-bromo-3-(2-isocyanoethyl)-1-methylindole

C12H11BrN2 — CID 83488756

IUPAC4-bromo-3-(2-isocyanoethyl)-1-methylindole
SMILES[C-]#[N+]CCc1cn(C)c2cccc(Br)c12
InChIInChI=1S/C12H11BrN2/c1-14-7-6-9-8-15(2)11-5-3-4-10(13)12(9)11/h3-5,8H,6-7H2,2H3
InChIKeyBFUMPRHOVADTNY-UHFFFAOYSA-N
MW263.14 g/mol
LogP3.40
Rot. Bonds2

About 4-bromo-3-(2-isocyanoethyl)-1-methylindole

4-bromo-3-(2-isocyanoethyl)-1-methylindole (PubChem CID 83488756) has the molecular formula C12H11BrN2 and a molecular weight of 263.14 g/mol. Its IUPAC name is 4-bromo-3-(2-isocyanoethyl)-1-methylindole.

Molecular Properties

Compound Name4-bromo-3-(2-isocyanoethyl)-1-methylindole
PubChem CID83488756
Molecular FormulaC12H11BrN2
Molecular Weight263.14 g/mol
Exact Mass262.01
IUPAC Name4-bromo-3-(2-isocyanoethyl)-1-methylindole
SMILES[C-]#[N+]CCc1cn(C)c2cccc(Br)c12
InChIInChI=1S/C12H11BrN2/c1-14-7-6-9-8-15(2)11-5-3-4-10(13)12(9)11/h3-5,8H,6-7H2,2H3
InChIKeyBFUMPRHOVADTNY-UHFFFAOYSA-N
XLogP3.40
TPSA9.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.14
LogP ≤ 53.40
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
4-[(4-bromo-1-methylindol-3-yl)methyl]morpholine
CID 117171194
3-(2-isocyanoethyl)-1,5-dimethylindole
CID 83485144
7-bromo-3-(isocyanomethyl)-1-methylindole
CID 83488342
[2-[2-(4-bromo-1-methylindol-3-yl)ethoxy]-1-(6-diazonioiminocyclohexa-2,4-dien-1-ylidene)-2-oxoethyl]iminoazanide
CID 101443546
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
2-(4-methoxy-1-methylindol-3-yl)ethyl-trimethylazanium
CID 156698146
3-(4-methoxy-1-methylindol-3-yl)propan-1-amine
CID 82278662
(4-chloro-1-methylindol-3-yl)methanol
CID 117119629
(3-ethyl-1-methylindol-4-yl)methanamine
CID 115017614

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-isocyanoethyl)-1-methylindole?
The IUPAC name of 4-bromo-3-(2-isocyanoethyl)-1-methylindole (CID 83488756) is 4-bromo-3-(2-isocyanoethyl)-1-methylindole.
What is the SMILES notation for 4-bromo-3-(2-isocyanoethyl)-1-methylindole?
The canonical SMILES for 4-bromo-3-(2-isocyanoethyl)-1-methylindole is [C-]#[N+]CCc1cn(C)c2cccc(Br)c12.
What is the InChIKey of 4-bromo-3-(2-isocyanoethyl)-1-methylindole?
The InChIKey is BFUMPRHOVADTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2/c1-14-7-6-9-8-15(2)11-5-3-4-10(13)12(9)11/h3-5,8H,6-7H2,2H3.
What are the key properties of 4-bromo-3-(2-isocyanoethyl)-1-methylindole?
4-bromo-3-(2-isocyanoethyl)-1-methylindole has a molecular weight of 263.14 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-isocyanoethyl)-1-methylindole is sourced from PubChem (CID 83488756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).