3-methyl-4-[(5-methylindol-1-yl)methyl]-1,2,5-oxadiazole

C13H13N3O — CID 116622953

IUPAC3-methyl-4-[(5-methylindol-1-yl)methyl]-1,2,5-oxadiazole
SMILESCc1ccc2c(ccn2Cc2nonc2C)c1
InChIInChI=1S/C13H13N3O/c1-9-3-4-13-11(7-9)5-6-16(13)8-12-10(2)14-17-15-12/h3-7H,8H2,1-2H3
InChIKeyKHVIHNKADJVWHB-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.69
Rot. Bonds2

About 3-methyl-4-[(5-methylindol-1-yl)methyl]-1,2,5-oxadiazole

3-methyl-4-[(5-methylindol-1-yl)methyl]-1,2,5-oxadiazole (PubChem CID 116622953) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-methyl-4-[(5-methylindol-1-yl)methyl]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-methyl-4-[(5-methylindol-1-yl)methyl]-1,2,5-oxadiazole
PubChem CID116622953
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name3-methyl-4-[(5-methylindol-1-yl)methyl]-1,2,5-oxadiazole
SMILESCc1ccc2c(ccn2Cc2nonc2C)c1
InChIInChI=1S/C13H13N3O/c1-9-3-4-13-11(7-9)5-6-16(13)8-12-10(2)14-17-15-12/h3-7H,8H2,1-2H3
InChIKeyKHVIHNKADJVWHB-UHFFFAOYSA-N
XLogP2.69
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]indol-5-yl]methanamine
CID 102915750
[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]indol-6-yl]methanamine
CID 102916473
N-[[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]indol-6-yl]methyl]propan-2-amine
CID 102916861
3-[(5-methylindol-1-yl)methyl]-5-propyl-1,2,4-oxadiazole
CID 116622908
1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole
CID 106870004
1-(2,2-dimethylpropyl)-5-methylindole
CID 90966063
5-methyl-1-(pyridin-3-ylmethyl)indole
CID 116622934
1-(methoxymethyl)-5-methylindole
CID 110831319
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylindole
CID 116623011
5-methyl-1-(naphthalen-1-ylmethyl)indole
CID 110831307
2-[(5-methylindol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79960177
2-(5-methylindol-1-yl)acetaldehyde
CID 63554780

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-methylindol-1-yl)methyl]-1,2,5-oxadiazole?
The IUPAC name of 3-methyl-4-[(5-methylindol-1-yl)methyl]-1,2,5-oxadiazole (CID 116622953) is 3-methyl-4-[(5-methylindol-1-yl)methyl]-1,2,5-oxadiazole.
What is the SMILES notation for 3-methyl-4-[(5-methylindol-1-yl)methyl]-1,2,5-oxadiazole?
The canonical SMILES for 3-methyl-4-[(5-methylindol-1-yl)methyl]-1,2,5-oxadiazole is Cc1ccc2c(ccn2Cc2nonc2C)c1.
What is the InChIKey of 3-methyl-4-[(5-methylindol-1-yl)methyl]-1,2,5-oxadiazole?
The InChIKey is KHVIHNKADJVWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-9-3-4-13-11(7-9)5-6-16(13)8-12-10(2)14-17-15-12/h3-7H,8H2,1-2H3.
What are the key properties of 3-methyl-4-[(5-methylindol-1-yl)methyl]-1,2,5-oxadiazole?
3-methyl-4-[(5-methylindol-1-yl)methyl]-1,2,5-oxadiazole has a molecular weight of 227.27 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-methylindol-1-yl)methyl]-1,2,5-oxadiazole is sourced from PubChem (CID 116622953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).