[3-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine

C12H11BrN4O — CID 117492159

IUPAC[3-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCn1cc(Br)c2c(-c3noc(CN)n3)cccc21
InChIInChI=1S/C12H11BrN4O/c1-17-6-8(13)11-7(3-2-4-9(11)17)12-15-10(5-14)18-16-12/h2-4,6H,5,14H2,1H3
InChIKeyKHISXCRCCRVENI-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.45
Rot. Bonds2

About [3-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117492159) has the molecular formula C12H11BrN4O and a molecular weight of 307.15 g/mol. Its IUPAC name is [3-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117492159
Molecular FormulaC12H11BrN4O
Molecular Weight307.15 g/mol
Exact Mass306.01
IUPAC Name[3-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCn1cc(Br)c2c(-c3noc(CN)n3)cccc21
InChIInChI=1S/C12H11BrN4O/c1-17-6-8(13)11-7(3-2-4-9(11)17)12-15-10(5-14)18-16-12/h2-4,6H,5,14H2,1H3
InChIKeyKHISXCRCCRVENI-UHFFFAOYSA-N
XLogP2.45
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117456713
[3-(2,3-dimethylbenzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117359751
[3-(3-methyl-1,2-benzothiazol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117367828
[3-[2-(1-methylimidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117390951
(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)methanamine;hydrochloride
CID 121237656
[3-(2-chloro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117351733
[3-(1,2-benzothiazol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117336159
[3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117479683
[3-(3-chloro-1-methylindazol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117414013
[3-[2-(4-methylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117436157
[3-[2-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117342084
[3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412703

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117492159) is [3-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine is Cn1cc(Br)c2c(-c3noc(CN)n3)cccc21.
What is the InChIKey of [3-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is KHISXCRCCRVENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O/c1-17-6-8(13)11-7(3-2-4-9(11)17)12-15-10(5-14)18-16-12/h2-4,6H,5,14H2,1H3.
What are the key properties of [3-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 307.15 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromo-1-methylindol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117492159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).