3-benzyl-3-hydroperoxy-1-methylindol-2-imine

C16H16N2O2 — CID 3795856

IUPAC3-benzyl-3-hydroperoxy-1-methylindol-2-imine
SMILES[H]/N=C1\N(C)c2ccccc2C1(Cc1ccccc1)OO
InChIInChI=1S/C16H16N2O2/c1-18-14-10-6-5-9-13(14)16(20-19,15(18)17)11-12-7-3-2-4-8-12/h2-10,17,19H,11H2,1H3/b17-15-
InChIKeyRWYDUTOUKHJUCS-ICFOKQHNSA-N
MW268.32 g/mol
LogP3.04
Rot. Bonds3

About 3-benzyl-3-hydroperoxy-1-methylindol-2-imine

3-benzyl-3-hydroperoxy-1-methylindol-2-imine (PubChem CID 3795856) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-benzyl-3-hydroperoxy-1-methylindol-2-imine.

Molecular Properties

Compound Name3-benzyl-3-hydroperoxy-1-methylindol-2-imine
PubChem CID3795856
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-benzyl-3-hydroperoxy-1-methylindol-2-imine
SMILES[H]/N=C1\N(C)c2ccccc2C1(Cc1ccccc1)OO
InChIInChI=1S/C16H16N2O2/c1-18-14-10-6-5-9-13(14)16(20-19,15(18)17)11-12-7-3-2-4-8-12/h2-10,17,19H,11H2,1H3/b17-15-
InChIKeyRWYDUTOUKHJUCS-ICFOKQHNSA-N
XLogP3.04
TPSA56.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-benzyl-2-imino-1-methylindol-3-ol
CID 163153635
3-benzyl-1-methyl-3-(2-phenylpropan-2-ylperoxy)indol-2-one
CID 154712691
3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one
CID 56866029
2-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]acetic acid
CID 167685372
2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-phenylacetamide
CID 56873238
(4S)-4-benzyl-1-methyl-2,3-dihydroquinolin-4-ol
CID 125493981
(9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate
CID 67891182
3-[(3S)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N,N-dimethylpropanamide
CID 95554037
2-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-(2-methoxyethyl)acetamide
CID 95551779
2-[(3S)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-propan-2-ylacetamide
CID 95555970
2-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-ethyl-N-methylacetamide
CID 95550196
2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[1-(methoxymethyl)cyclopropyl]-N-methylacetamide
CID 56879470

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-hydroperoxy-1-methylindol-2-imine?
The IUPAC name of 3-benzyl-3-hydroperoxy-1-methylindol-2-imine (CID 3795856) is 3-benzyl-3-hydroperoxy-1-methylindol-2-imine.
What is the SMILES notation for 3-benzyl-3-hydroperoxy-1-methylindol-2-imine?
The canonical SMILES for 3-benzyl-3-hydroperoxy-1-methylindol-2-imine is [H]/N=C1\N(C)c2ccccc2C1(Cc1ccccc1)OO.
What is the InChIKey of 3-benzyl-3-hydroperoxy-1-methylindol-2-imine?
The InChIKey is RWYDUTOUKHJUCS-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-18-14-10-6-5-9-13(14)16(20-19,15(18)17)11-12-7-3-2-4-8-12/h2-10,17,19H,11H2,1H3/b17-15-.
What are the key properties of 3-benzyl-3-hydroperoxy-1-methylindol-2-imine?
3-benzyl-3-hydroperoxy-1-methylindol-2-imine has a molecular weight of 268.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-hydroperoxy-1-methylindol-2-imine is sourced from PubChem (CID 3795856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).