3-(2-isocyanoethyl)-2,7-dimethyl-1H-indole

C13H14N2 — CID 83485119

IUPAC3-(2-isocyanoethyl)-2,7-dimethyl-1H-indole
SMILES[C-]#[N+]CCc1c(C)[nH]c2c(C)cccc12
InChIInChI=1S/C13H14N2/c1-9-5-4-6-12-11(7-8-14-3)10(2)15-13(9)12/h4-6,15H,7-8H2,1-2H3
InChIKeyQPEJKGJUZHNJCP-UHFFFAOYSA-N
MW198.27 g/mol
LogP3.25
Rot. Bonds2

About 3-(2-isocyanoethyl)-2,7-dimethyl-1H-indole

3-(2-isocyanoethyl)-2,7-dimethyl-1H-indole (PubChem CID 83485119) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-(2-isocyanoethyl)-2,7-dimethyl-1H-indole.

Molecular Properties

Compound Name3-(2-isocyanoethyl)-2,7-dimethyl-1H-indole
PubChem CID83485119
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name3-(2-isocyanoethyl)-2,7-dimethyl-1H-indole
SMILES[C-]#[N+]CCc1c(C)[nH]c2c(C)cccc12
InChIInChI=1S/C13H14N2/c1-9-5-4-6-12-11(7-8-14-3)10(2)15-13(9)12/h4-6,15H,7-8H2,1-2H3
InChIKeyQPEJKGJUZHNJCP-UHFFFAOYSA-N
XLogP3.25
TPSA20.15 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-isocyanoethyl)-2,7-dimethyl-1H-indole?
The IUPAC name of 3-(2-isocyanoethyl)-2,7-dimethyl-1H-indole (CID 83485119) is 3-(2-isocyanoethyl)-2,7-dimethyl-1H-indole.
What is the SMILES notation for 3-(2-isocyanoethyl)-2,7-dimethyl-1H-indole?
The canonical SMILES for 3-(2-isocyanoethyl)-2,7-dimethyl-1H-indole is [C-]#[N+]CCc1c(C)[nH]c2c(C)cccc12.
What is the InChIKey of 3-(2-isocyanoethyl)-2,7-dimethyl-1H-indole?
The InChIKey is QPEJKGJUZHNJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-9-5-4-6-12-11(7-8-14-3)10(2)15-13(9)12/h4-6,15H,7-8H2,1-2H3.
What are the key properties of 3-(2-isocyanoethyl)-2,7-dimethyl-1H-indole?
3-(2-isocyanoethyl)-2,7-dimethyl-1H-indole has a molecular weight of 198.27 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isocyanoethyl)-2,7-dimethyl-1H-indole is sourced from PubChem (CID 83485119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).