3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole

C13H15NO — CID 116864052

IUPAC3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1C1OC1(C)C
InChIInChI=1S/C13H15NO/c1-8-11(12-13(2,3)15-12)9-6-4-5-7-10(9)14-8/h4-7,12,14H,1-3H3
InChIKeyAKGPEEZQNSXKLN-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.33
Rot. Bonds1

About 3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole

3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole (PubChem CID 116864052) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole.

Molecular Properties

Compound Name3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole
PubChem CID116864052
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1C1OC1(C)C
InChIInChI=1S/C13H15NO/c1-8-11(12-13(2,3)15-12)9-6-4-5-7-10(9)14-8/h4-7,12,14H,1-3H3
InChIKeyAKGPEEZQNSXKLN-UHFFFAOYSA-N
XLogP3.33
TPSA28.32 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(aziridin-2-yl)-2-methyl-1H-indole
CID 82468105
3,5,5-trimethyl-2-(2-methyl-1H-indol-3-yl)morpholine
CID 82300706
3,3-dimethyl-5-(2-methyl-1H-indol-3-yl)morpholine
CID 82294419
2-methyl-3-[(2S)-piperazin-2-yl]-1H-indole
CID 95441892
3-(azepan-4-yl)-2-methyl-1H-indole
CID 82288280
3-(2-methyl-1H-indol-3-yl)piperazin-2-one
CID 82288488
2-methyl-3-(1-methylpyrrolidin-2-yl)-1H-indole
CID 29442
3-(2-methyl-1H-indol-3-yl)pyrrolidin-2-one
CID 134811497
2,3-dimethyl-1H-indole;molecular hydrogen
CID 142083168
N-[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]furan-2-carboxamide
CID 2717080
1-(4-chlorophenyl)-3-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]thiourea
CID 92918112
2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole
CID 47320292

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole?
The IUPAC name of 3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole (CID 116864052) is 3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole.
What is the SMILES notation for 3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole?
The canonical SMILES for 3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole is Cc1[nH]c2ccccc2c1C1OC1(C)C.
What is the InChIKey of 3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole?
The InChIKey is AKGPEEZQNSXKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-8-11(12-13(2,3)15-12)9-6-4-5-7-10(9)14-8/h4-7,12,14H,1-3H3.
What are the key properties of 3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole?
3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole has a molecular weight of 201.27 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole is sourced from PubChem (CID 116864052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).