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

C16H18N2O — CID 116875505

IUPAC2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]butanenitrile
SMILESCCC(C#N)C1(c2c(C)[nH]c3ccccc23)COC1
InChIInChI=1S/C16H18N2O/c1-3-12(8-17)16(9-19-10-16)15-11(2)18-14-7-5-4-6-13(14)15/h4-7,12,18H,3,9-10H2,1-2H3
InChIKeyOFDLXXVKDMDDDC-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.29
Rot. Bonds3

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

2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]butanenitrile (PubChem CID 116875505) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]butanenitrile.

Molecular Properties

Compound Name2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]butanenitrile
PubChem CID116875505
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]butanenitrile
SMILESCCC(C#N)C1(c2c(C)[nH]c3ccccc23)COC1
InChIInChI=1S/C16H18N2O/c1-3-12(8-17)16(9-19-10-16)15-11(2)18-14-7-5-4-6-13(14)15/h4-7,12,18H,3,9-10H2,1-2H3
InChIKeyOFDLXXVKDMDDDC-UHFFFAOYSA-N
XLogP3.29
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol
CID 116872874
2-(3-naphthalen-2-yloxetan-3-yl)butanenitrile
CID 116875543
methyl 2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]acetate
CID 116873455
2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile
CID 116875515
3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid
CID 116930115
1-(2-methyl-1H-indol-3-yl)-N,N-dipropylcyclopropane-1-carboxamide
CID 113211753
butane;2,3-dimethyl-1H-indole
CID 143059445
2-amino-5-methyl-4-(2-methyl-1H-indol-3-yl)furan-3-carbonitrile
CID 82481204
2-(2-methyl-1H-indol-3-yl)-2-[octadecyl(oxan-3-yl)amino]acetonitrile
CID 67815486
3-ethyl-2-methyl-1H-indole;propane
CID 156727003
3-methyl-1H-indole-2-carbonitrile
CID 593371
2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile
CID 53243435

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]butanenitrile?
The IUPAC name of 2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]butanenitrile (CID 116875505) is 2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]butanenitrile.
What is the SMILES notation for 2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]butanenitrile?
The canonical SMILES for 2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]butanenitrile is CCC(C#N)C1(c2c(C)[nH]c3ccccc23)COC1.
What is the InChIKey of 2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]butanenitrile?
The InChIKey is OFDLXXVKDMDDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-3-12(8-17)16(9-19-10-16)15-11(2)18-14-7-5-4-6-13(14)15/h4-7,12,18H,3,9-10H2,1-2H3.
What are the key properties of 2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]butanenitrile?
2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]butanenitrile has a molecular weight of 254.33 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]butanenitrile is sourced from PubChem (CID 116875505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).