1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C23H23N3O2S — CID 8850365

IUPAC1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1C(=CC(=O)CSc2nnc(Cc3ccccc3)o2)C(C)(C)c2ccccc21
InChIInChI=1S/C23H23N3O2S/c1-23(2)18-11-7-8-12-19(18)26(3)20(23)14-17(27)15-29-22-25-24-21(28-22)13-16-9-5-4-6-10-16/h4-12,14H,13,15H2,1-3H3
InChIKeyGLDMQNWDIJWNMU-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.63
Rot. Bonds6

About 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 8850365) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID8850365
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1C(=CC(=O)CSc2nnc(Cc3ccccc3)o2)C(C)(C)c2ccccc21
InChIInChI=1S/C23H23N3O2S/c1-23(2)18-11-7-8-12-19(18)26(3)20(23)14-17(27)15-29-22-25-24-21(28-22)13-16-9-5-4-6-10-16/h4-12,14H,13,15H2,1-3H3
InChIKeyGLDMQNWDIJWNMU-UHFFFAOYSA-N
XLogP4.63
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 8850365) is 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1C(=CC(=O)CSc2nnc(Cc3ccccc3)o2)C(C)(C)c2ccccc21.
What is the InChIKey of 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is GLDMQNWDIJWNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-23(2)18-11-7-8-12-19(18)26(3)20(23)14-17(27)15-29-22-25-24-21(28-22)13-16-9-5-4-6-10-16/h4-12,14H,13,15H2,1-3H3.
What are the key properties of 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 405.52 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 8850365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).