(3E)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C21H23NOS — CID 2375399

IUPAC(3E)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)CSCc2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C21H23NOS/c1-21(2)18-11-7-8-12-19(18)22(3)20(21)13-17(23)15-24-14-16-9-5-4-6-10-16/h4-13H,14-15H2,1-3H3/b20-13+
InChIKeyDWVLSNRPJRPVGF-DEDYPNTBSA-N
MW337.49 g/mol
LogP4.80
Rot. Bonds5

About (3E)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3E)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 2375399) has the molecular formula C21H23NOS and a molecular weight of 337.49 g/mol. Its IUPAC name is (3E)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3E)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID2375399
Molecular FormulaC21H23NOS
Molecular Weight337.49 g/mol
Exact Mass337.15
IUPAC Name(3E)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)CSCc2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C21H23NOS/c1-21(2)18-11-7-8-12-19(18)22(3)20(21)13-17(23)15-24-14-16-9-5-4-6-10-16/h4-13H,14-15H2,1-3H3/b20-13+
InChIKeyDWVLSNRPJRPVGF-DEDYPNTBSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2330527
2-Benzylsulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 890322
1-(2-Methyl-2,3-dihydroindol-1-yl)-2-phenylsulfanylethanone
CID 3435469
6-methyl-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-1H-pyrimidin-4-one
CID 135521435
1,1-difluoro-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)acetone
CID 1587352
1-Thiophen-2-yl-2-(1,3,3-trimethyl-1,3-dihydro-indol-2-ylidene)-ethanone
CID 1842072
1-(2,3-Dihydroindol-1-yl)-2-[(2-fluorophenyl)methylsulfanyl]ethanone
CID 4608107
1-(1,3,3,5-Tetramethylindolin-2-ylidene)acetone
CID 5411283
1-(1,3,3-Trimethylindol-2-ylidene)propan-2-one
CID 337529
2,6-Diiodo-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 135401854
2-methyl-1-[1'-(2-methylsulfanylethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]propan-1-one
CID 172437465
(3Z)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2372899

Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3E)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 2375399) is (3E)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3E)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3E)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C/C(=O)CSCc2ccccc2)C(C)(C)c2ccccc21.
What is the InChIKey of (3E)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is DWVLSNRPJRPVGF-DEDYPNTBSA-N. The full InChI is InChI=1S/C21H23NOS/c1-21(2)18-11-7-8-12-19(18)22(3)20(21)13-17(23)15-24-14-16-9-5-4-6-10-16/h4-13H,14-15H2,1-3H3/b20-13+.
What are the key properties of (3E)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3E)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 337.49 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 2375399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).