3-(2-isocyanoethyl)-1,5-dimethylindole

C13H14N2 — CID 83485144

IUPAC3-(2-isocyanoethyl)-1,5-dimethylindole
SMILES[C-]#[N+]CCc1cn(C)c2ccc(C)cc12
InChIInChI=1S/C13H14N2/c1-10-4-5-13-12(8-10)11(6-7-14-2)9-15(13)3/h4-5,8-9H,6-7H2,1,3H3
InChIKeyLCMAUYDQQPIFSB-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.95
Rot. Bonds2

About 3-(2-isocyanoethyl)-1,5-dimethylindole

3-(2-isocyanoethyl)-1,5-dimethylindole (PubChem CID 83485144) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-(2-isocyanoethyl)-1,5-dimethylindole.

Molecular Properties

Compound Name3-(2-isocyanoethyl)-1,5-dimethylindole
PubChem CID83485144
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name3-(2-isocyanoethyl)-1,5-dimethylindole
SMILES[C-]#[N+]CCc1cn(C)c2ccc(C)cc12
InChIInChI=1S/C13H14N2/c1-10-4-5-13-12(8-10)11(6-7-14-2)9-15(13)3/h4-5,8-9H,6-7H2,1,3H3
InChIKeyLCMAUYDQQPIFSB-UHFFFAOYSA-N
XLogP2.95
TPSA9.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.95
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

2-(1,5-dimethylindol-3-yl)ethanamine;hydrochloride
CID 18933143
3-(1,5-dimethylindol-3-yl)-N-propan-2-ylpropan-1-amine
CID 96674926
ethane;3-fluoro-1,5-dimethylindole;propane
CID 176703204
ethyl 2-(1,5-dimethylindol-3-yl)acetate
CID 84740898
1,5-dimethyl-3-[(3-methylphenoxy)methyl]indole
CID 117185122
1,5-dimethyl-3-(piperidin-3-ylmethyl)indole
CID 84630406
4-bromo-3-(2-isocyanoethyl)-1-methylindole
CID 83488756
3-(1,5-dimethylindol-3-yl)sulfanyl-1,5-dimethylindole
CID 138983603
[4-[2-(1,5-dimethylindol-3-yl)ethylamino]-6-methylpyrimidin-2-yl]methanol
CID 166293633
1-[(1,5-dimethylindol-3-yl)methyl]-4-methylpiperidin-4-ol
CID 170792929
3-[(1,5-dimethylindol-3-yl)methoxy]phenol
CID 117185130
(1,5-dimethylindol-3-yl)-trimethylsilane
CID 177415171

Frequently Asked Questions

What is the IUPAC name of 3-(2-isocyanoethyl)-1,5-dimethylindole?
The IUPAC name of 3-(2-isocyanoethyl)-1,5-dimethylindole (CID 83485144) is 3-(2-isocyanoethyl)-1,5-dimethylindole.
What is the SMILES notation for 3-(2-isocyanoethyl)-1,5-dimethylindole?
The canonical SMILES for 3-(2-isocyanoethyl)-1,5-dimethylindole is [C-]#[N+]CCc1cn(C)c2ccc(C)cc12.
What is the InChIKey of 3-(2-isocyanoethyl)-1,5-dimethylindole?
The InChIKey is LCMAUYDQQPIFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-10-4-5-13-12(8-10)11(6-7-14-2)9-15(13)3/h4-5,8-9H,6-7H2,1,3H3.
What are the key properties of 3-(2-isocyanoethyl)-1,5-dimethylindole?
3-(2-isocyanoethyl)-1,5-dimethylindole has a molecular weight of 198.27 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isocyanoethyl)-1,5-dimethylindole is sourced from PubChem (CID 83485144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).