3-methyl-2-[3-(1-methylindol-3-yl)oxetan-3-yl]butanenitrile

C17H20N2O — CID 116875563

IUPAC3-methyl-2-[3-(1-methylindol-3-yl)oxetan-3-yl]butanenitrile
SMILESCC(C)C(C#N)C1(c2cn(C)c3ccccc23)COC1
InChIInChI=1S/C17H20N2O/c1-12(2)14(8-18)17(10-20-11-17)15-9-19(3)16-7-5-4-6-13(15)16/h4-7,9,12,14H,10-11H2,1-3H3
InChIKeyYNJSHBXMBKFEAX-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.24
Rot. Bonds3

About 3-methyl-2-[3-(1-methylindol-3-yl)oxetan-3-yl]butanenitrile

3-methyl-2-[3-(1-methylindol-3-yl)oxetan-3-yl]butanenitrile (PubChem CID 116875563) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-methyl-2-[3-(1-methylindol-3-yl)oxetan-3-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[3-(1-methylindol-3-yl)oxetan-3-yl]butanenitrile
PubChem CID116875563
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name3-methyl-2-[3-(1-methylindol-3-yl)oxetan-3-yl]butanenitrile
SMILESCC(C)C(C#N)C1(c2cn(C)c3ccccc23)COC1
InChIInChI=1S/C17H20N2O/c1-12(2)14(8-18)17(10-20-11-17)15-9-19(3)16-7-5-4-6-13(15)16/h4-7,9,12,14H,10-11H2,1-3H3
InChIKeyYNJSHBXMBKFEAX-UHFFFAOYSA-N
XLogP3.24
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(1-methylindol-3-yl)oxetan-3-yl]butanenitrile?
The IUPAC name of 3-methyl-2-[3-(1-methylindol-3-yl)oxetan-3-yl]butanenitrile (CID 116875563) is 3-methyl-2-[3-(1-methylindol-3-yl)oxetan-3-yl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[3-(1-methylindol-3-yl)oxetan-3-yl]butanenitrile?
The canonical SMILES for 3-methyl-2-[3-(1-methylindol-3-yl)oxetan-3-yl]butanenitrile is CC(C)C(C#N)C1(c2cn(C)c3ccccc23)COC1.
What is the InChIKey of 3-methyl-2-[3-(1-methylindol-3-yl)oxetan-3-yl]butanenitrile?
The InChIKey is YNJSHBXMBKFEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-12(2)14(8-18)17(10-20-11-17)15-9-19(3)16-7-5-4-6-13(15)16/h4-7,9,12,14H,10-11H2,1-3H3.
What are the key properties of 3-methyl-2-[3-(1-methylindol-3-yl)oxetan-3-yl]butanenitrile?
3-methyl-2-[3-(1-methylindol-3-yl)oxetan-3-yl]butanenitrile has a molecular weight of 268.36 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(1-methylindol-3-yl)oxetan-3-yl]butanenitrile is sourced from PubChem (CID 116875563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).