3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile

C13H12N2O — CID 116996299

IUPAC3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile
SMILESCc1cc2cc(C3(C#N)COC3)ccc2[nH]1
InChIInChI=1S/C13H12N2O/c1-9-4-10-5-11(2-3-12(10)15-9)13(6-14)7-16-8-13/h2-5,15H,7-8H2,1H3
InChIKeyWVCHSYGPQIEIOC-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.27
Rot. Bonds1

About 3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile

3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile (PubChem CID 116996299) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile
PubChem CID116996299
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile
SMILESCc1cc2cc(C3(C#N)COC3)ccc2[nH]1
InChIInChI=1S/C13H12N2O/c1-9-4-10-5-11(2-3-12(10)15-9)13(6-14)7-16-8-13/h2-5,15H,7-8H2,1H3
InChIKeyWVCHSYGPQIEIOC-UHFFFAOYSA-N
XLogP2.27
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile?
The IUPAC name of 3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile (CID 116996299) is 3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile.
What is the SMILES notation for 3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile?
The canonical SMILES for 3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile is Cc1cc2cc(C3(C#N)COC3)ccc2[nH]1.
What is the InChIKey of 3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile?
The InChIKey is WVCHSYGPQIEIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-9-4-10-5-11(2-3-12(10)15-9)13(6-14)7-16-8-13/h2-5,15H,7-8H2,1H3.
What are the key properties of 3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile?
3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile has a molecular weight of 212.25 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1H-indol-5-yl)oxetane-3-carbonitrile is sourced from PubChem (CID 116996299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).