3-[[5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide

C18H22N4O2 — CID 167867233

IUPAC3-[[5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide
SMILESNC(=O)c1cccc(Cc2noc([C@@]34CCCC[C@@H]3NCC4)n2)c1
InChIInChI=1S/C18H22N4O2/c19-16(23)13-5-3-4-12(10-13)11-15-21-17(24-22-15)18-7-2-1-6-14(18)20-9-8-18/h3-5,10,14,20H,1-2,6-9,11H2,(H2,19,23)/t14-,18+/m0/s1
InChIKeySCVMQJWPGCGMGX-KBXCAEBGSA-N
MW326.40 g/mol
LogP1.93
Rot. Bonds4

About 3-[[5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide

3-[[5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide (PubChem CID 167867233) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[[5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide
PubChem CID167867233
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-[[5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide
SMILESNC(=O)c1cccc(Cc2noc([C@@]34CCCC[C@@H]3NCC4)n2)c1
InChIInChI=1S/C18H22N4O2/c19-16(23)13-5-3-4-12(10-13)11-15-21-17(24-22-15)18-7-2-1-6-14(18)20-9-8-18/h3-5,10,14,20H,1-2,6-9,11H2,(H2,19,23)/t14-,18+/m0/s1
InChIKeySCVMQJWPGCGMGX-KBXCAEBGSA-N
XLogP1.93
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide?
The IUPAC name of 3-[[5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide (CID 167867233) is 3-[[5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3-[[5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide?
The canonical SMILES for 3-[[5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide is NC(=O)c1cccc(Cc2noc([C@@]34CCCC[C@@H]3NCC4)n2)c1.
What is the InChIKey of 3-[[5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide?
The InChIKey is SCVMQJWPGCGMGX-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H22N4O2/c19-16(23)13-5-3-4-12(10-13)11-15-21-17(24-22-15)18-7-2-1-6-14(18)20-9-8-18/h3-5,10,14,20H,1-2,6-9,11H2,(H2,19,23)/t14-,18+/m0/s1.
What are the key properties of 3-[[5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide?
3-[[5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide has a molecular weight of 326.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroindol-3a-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide is sourced from PubChem (CID 167867233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).