3-[2-(1-methylindol-3-yl)ethyl]-1,4,2-dioxazol-5-one

C13H12N2O3 — CID 138740494

IUPAC3-[2-(1-methylindol-3-yl)ethyl]-1,4,2-dioxazol-5-one
SMILESCn1cc(CCc2noc(=O)o2)c2ccccc21
InChIInChI=1S/C13H12N2O3/c1-15-8-9(10-4-2-3-5-11(10)15)6-7-12-14-18-13(16)17-12/h2-5,8H,6-7H2,1H3
InChIKeySVKWSDNAILVEHR-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.90
Rot. Bonds3

About 3-[2-(1-methylindol-3-yl)ethyl]-1,4,2-dioxazol-5-one

3-[2-(1-methylindol-3-yl)ethyl]-1,4,2-dioxazol-5-one (PubChem CID 138740494) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-[2-(1-methylindol-3-yl)ethyl]-1,4,2-dioxazol-5-one.

Molecular Properties

Compound Name3-[2-(1-methylindol-3-yl)ethyl]-1,4,2-dioxazol-5-one
PubChem CID138740494
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name3-[2-(1-methylindol-3-yl)ethyl]-1,4,2-dioxazol-5-one
SMILESCn1cc(CCc2noc(=O)o2)c2ccccc21
InChIInChI=1S/C13H12N2O3/c1-15-8-9(10-4-2-3-5-11(10)15)6-7-12-14-18-13(16)17-12/h2-5,8H,6-7H2,1H3
InChIKeySVKWSDNAILVEHR-UHFFFAOYSA-N
XLogP1.90
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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3-(2-bromoethyl)-1-methylindole
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3-(methoxymethyl)-1-methylindole
CID 18711466
3,5-dimethyl-N-[2-(1-methylindol-3-yl)ethyl]-1,2-oxazole-4-sulfonamide
CID 110731554
3-decyl-1-methylindole
CID 10802084
4-(1-methylindol-3-yl)butanamide
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3-benzyl-1-methylquinolin-4-one
CID 10988673
3-(1-methylindol-3-yl)-N-propan-2-ylpropanamide
CID 110847846
3-[(2-ethylphenyl)methyl]-1-methylindole
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3-methyl-5-(1-methylindol-3-yl)pentan-2-one
CID 58492260

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylindol-3-yl)ethyl]-1,4,2-dioxazol-5-one?
The IUPAC name of 3-[2-(1-methylindol-3-yl)ethyl]-1,4,2-dioxazol-5-one (CID 138740494) is 3-[2-(1-methylindol-3-yl)ethyl]-1,4,2-dioxazol-5-one.
What is the SMILES notation for 3-[2-(1-methylindol-3-yl)ethyl]-1,4,2-dioxazol-5-one?
The canonical SMILES for 3-[2-(1-methylindol-3-yl)ethyl]-1,4,2-dioxazol-5-one is Cn1cc(CCc2noc(=O)o2)c2ccccc21.
What is the InChIKey of 3-[2-(1-methylindol-3-yl)ethyl]-1,4,2-dioxazol-5-one?
The InChIKey is SVKWSDNAILVEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-15-8-9(10-4-2-3-5-11(10)15)6-7-12-14-18-13(16)17-12/h2-5,8H,6-7H2,1H3.
What are the key properties of 3-[2-(1-methylindol-3-yl)ethyl]-1,4,2-dioxazol-5-one?
3-[2-(1-methylindol-3-yl)ethyl]-1,4,2-dioxazol-5-one has a molecular weight of 244.25 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylindol-3-yl)ethyl]-1,4,2-dioxazol-5-one is sourced from PubChem (CID 138740494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).