3-methyl-4-(oxiran-2-ylmethoxy)-1H-indole

C12H13NO2 — CID 15020336

IUPAC3-methyl-4-(oxiran-2-ylmethoxy)-1H-indole
SMILESCc1c[nH]c2cccc(OCC3CO3)c12
InChIInChI=1S/C12H13NO2/c1-8-5-13-10-3-2-4-11(12(8)10)15-7-9-6-14-9/h2-5,9,13H,6-7H2,1H3
InChIKeySDGKXSRUAVMRSJ-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.25
Rot. Bonds3

About 3-methyl-4-(oxiran-2-ylmethoxy)-1H-indole

3-methyl-4-(oxiran-2-ylmethoxy)-1H-indole (PubChem CID 15020336) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-methyl-4-(oxiran-2-ylmethoxy)-1H-indole.

Molecular Properties

Compound Name3-methyl-4-(oxiran-2-ylmethoxy)-1H-indole
PubChem CID15020336
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-methyl-4-(oxiran-2-ylmethoxy)-1H-indole
SMILESCc1c[nH]c2cccc(OCC3CO3)c12
InChIInChI=1S/C12H13NO2/c1-8-5-13-10-3-2-4-11(12(8)10)15-7-9-6-14-9/h2-5,9,13H,6-7H2,1H3
InChIKeySDGKXSRUAVMRSJ-UHFFFAOYSA-N
XLogP2.25
TPSA37.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[(2R)-oxiran-2-yl]methoxy]-1H-indol-3-yl]ethyl-tritylazanium
CID 7073050
2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane
CID 158839388
2-[[3-methyl-8-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxymethyl]oxirane
CID 139834073
2-[(5-methylnaphthalen-1-yl)oxymethyl]oxirane
CID 129074160
bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
2-[(8-bromonaphthalen-1-yl)oxymethyl]oxirane
CID 139750661
(2R)-2-[(2-iodophenoxy)methyl]oxirane
CID 57462593
(2R)-2-[(2,6-dimethylphenoxy)methyl]oxirane
CID 7127515
2-[(2-methylphenoxy)methyl]oxirane;oxiran-2-ylmethanol
CID 174918196
2-(5H-benzo[b]phosphindol-1-yloxymethyl)oxirane;ethane
CID 143275702
2-methyl-3-(oxiran-2-ylmethoxy)benzaldehyde
CID 91239700
ethane;2-[[2-[[2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CID 158003640

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(oxiran-2-ylmethoxy)-1H-indole?
The IUPAC name of 3-methyl-4-(oxiran-2-ylmethoxy)-1H-indole (CID 15020336) is 3-methyl-4-(oxiran-2-ylmethoxy)-1H-indole.
What is the SMILES notation for 3-methyl-4-(oxiran-2-ylmethoxy)-1H-indole?
The canonical SMILES for 3-methyl-4-(oxiran-2-ylmethoxy)-1H-indole is Cc1c[nH]c2cccc(OCC3CO3)c12.
What is the InChIKey of 3-methyl-4-(oxiran-2-ylmethoxy)-1H-indole?
The InChIKey is SDGKXSRUAVMRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-8-5-13-10-3-2-4-11(12(8)10)15-7-9-6-14-9/h2-5,9,13H,6-7H2,1H3.
What are the key properties of 3-methyl-4-(oxiran-2-ylmethoxy)-1H-indole?
3-methyl-4-(oxiran-2-ylmethoxy)-1H-indole has a molecular weight of 203.24 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(oxiran-2-ylmethoxy)-1H-indole is sourced from PubChem (CID 15020336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).