8-[(1-methylindol-3-yl)methyl]-1,4,8-oxadiazecan-5-one

C17H23N3O2 — CID 110200994

IUPAC8-[(1-methylindol-3-yl)methyl]-1,4,8-oxadiazecan-5-one
SMILESCn1cc(CN2CCOCCNC(=O)CC2)c2ccccc21
InChIInChI=1S/C17H23N3O2/c1-19-12-14(15-4-2-3-5-16(15)19)13-20-8-6-17(21)18-7-10-22-11-9-20/h2-5,12H,6-11,13H2,1H3,(H,18,21)
InChIKeyNDBCFNQDPGLXJX-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.52
Rot. Bonds2

About 8-[(1-methylindol-3-yl)methyl]-1,4,8-oxadiazecan-5-one

8-[(1-methylindol-3-yl)methyl]-1,4,8-oxadiazecan-5-one (PubChem CID 110200994) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 8-[(1-methylindol-3-yl)methyl]-1,4,8-oxadiazecan-5-one.

Molecular Properties

Compound Name8-[(1-methylindol-3-yl)methyl]-1,4,8-oxadiazecan-5-one
PubChem CID110200994
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name8-[(1-methylindol-3-yl)methyl]-1,4,8-oxadiazecan-5-one
SMILESCn1cc(CN2CCOCCNC(=O)CC2)c2ccccc21
InChIInChI=1S/C17H23N3O2/c1-19-12-14(15-4-2-3-5-16(15)19)13-20-8-6-17(21)18-7-10-22-11-9-20/h2-5,12H,6-11,13H2,1H3,(H,18,21)
InChIKeyNDBCFNQDPGLXJX-UHFFFAOYSA-N
XLogP1.52
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylindol-3-yl)methyl]-1,4,8-oxadiazecan-5-one?
The IUPAC name of 8-[(1-methylindol-3-yl)methyl]-1,4,8-oxadiazecan-5-one (CID 110200994) is 8-[(1-methylindol-3-yl)methyl]-1,4,8-oxadiazecan-5-one.
What is the SMILES notation for 8-[(1-methylindol-3-yl)methyl]-1,4,8-oxadiazecan-5-one?
The canonical SMILES for 8-[(1-methylindol-3-yl)methyl]-1,4,8-oxadiazecan-5-one is Cn1cc(CN2CCOCCNC(=O)CC2)c2ccccc21.
What is the InChIKey of 8-[(1-methylindol-3-yl)methyl]-1,4,8-oxadiazecan-5-one?
The InChIKey is NDBCFNQDPGLXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-19-12-14(15-4-2-3-5-16(15)19)13-20-8-6-17(21)18-7-10-22-11-9-20/h2-5,12H,6-11,13H2,1H3,(H,18,21).
What are the key properties of 8-[(1-methylindol-3-yl)methyl]-1,4,8-oxadiazecan-5-one?
8-[(1-methylindol-3-yl)methyl]-1,4,8-oxadiazecan-5-one has a molecular weight of 301.39 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylindol-3-yl)methyl]-1,4,8-oxadiazecan-5-one is sourced from PubChem (CID 110200994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).