6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one

C23H22N4O3 — CID 53032063

IUPAC6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2ccc(-c3noc(CCc4c[nH]c5ccccc45)n3)cc21
InChIInChI=1S/C23H22N4O3/c1-2-11-27-19-12-15(7-9-20(19)29-14-22(27)28)23-25-21(30-26-23)10-8-16-13-24-18-6-4-3-5-17(16)18/h3-7,9,12-13,24H,2,8,10-11,14H2,1H3
InChIKeyAQDMUNSQKYWCRD-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.14
Rot. Bonds6

About 6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one

6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one (PubChem CID 53032063) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
PubChem CID53032063
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2ccc(-c3noc(CCc4c[nH]c5ccccc45)n3)cc21
InChIInChI=1S/C23H22N4O3/c1-2-11-27-19-12-15(7-9-20(19)29-14-22(27)28)23-25-21(30-26-23)10-8-16-13-24-18-6-4-3-5-17(16)18/h3-7,9,12-13,24H,2,8,10-11,14H2,1H3
InChIKeyAQDMUNSQKYWCRD-UHFFFAOYSA-N
XLogP4.14
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one (CID 53032063) is 6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one is CCCN1C(=O)COc2ccc(-c3noc(CCc4c[nH]c5ccccc45)n3)cc21.
What is the InChIKey of 6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is AQDMUNSQKYWCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-2-11-27-19-12-15(7-9-20(19)29-14-22(27)28)23-25-21(30-26-23)10-8-16-13-24-18-6-4-3-5-17(16)18/h3-7,9,12-13,24H,2,8,10-11,14H2,1H3.
What are the key properties of 6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one?
6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 402.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 53032063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).