(Z)-2-[dimethyl(oxo)-λ6-sulfanylidene]-3-(1H-indol-3-yl)-1,4-diphenylbut-3-en-1-one

C26H23NO2S — CID 170854739

IUPAC(Z)-2-[dimethyl(oxo)-λ6-sulfanylidene]-3-(1H-indol-3-yl)-1,4-diphenylbut-3-en-1-one
SMILESCS(C)(=O)=C(C(=O)c1ccccc1)/C(=C\c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C26H23NO2S/c1-30(2,29)26(25(28)20-13-7-4-8-14-20)22(17-19-11-5-3-6-12-19)23-18-27-24-16-10-9-15-21(23)24/h3-18,27H,1-2H3/b22-17-
InChIKeyDZAVFRVESKBLJE-XLNRJJMWSA-N
MW413.54 g/mol
LogP5.31
Rot. Bonds5

About (Z)-2-[dimethyl(oxo)-λ6-sulfanylidene]-3-(1H-indol-3-yl)-1,4-diphenylbut-3-en-1-one

(Z)-2-[dimethyl(oxo)-λ6-sulfanylidene]-3-(1H-indol-3-yl)-1,4-diphenylbut-3-en-1-one (PubChem CID 170854739) has the molecular formula C26H23NO2S and a molecular weight of 413.54 g/mol. Its IUPAC name is (Z)-2-[dimethyl(oxo)-λ6-sulfanylidene]-3-(1H-indol-3-yl)-1,4-diphenylbut-3-en-1-one.

Molecular Properties

Compound Name(Z)-2-[dimethyl(oxo)-λ6-sulfanylidene]-3-(1H-indol-3-yl)-1,4-diphenylbut-3-en-1-one
PubChem CID170854739
Molecular FormulaC26H23NO2S
Molecular Weight413.54 g/mol
Exact Mass413.14
IUPAC Name(Z)-2-[dimethyl(oxo)-λ6-sulfanylidene]-3-(1H-indol-3-yl)-1,4-diphenylbut-3-en-1-one
SMILESCS(C)(=O)=C(C(=O)c1ccccc1)/C(=C\c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C26H23NO2S/c1-30(2,29)26(25(28)20-13-7-4-8-14-20)22(17-19-11-5-3-6-12-19)23-18-27-24-16-10-9-15-21(23)24/h3-18,27H,1-2H3/b22-17-
InChIKeyDZAVFRVESKBLJE-XLNRJJMWSA-N
XLogP5.31
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile
CID 66640851
2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 4279269
N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-indole-3-carboxamide
CID 92957541
N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-indole-3-carboxamide
CID 6371781
1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid
CID 87759700
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
(Z)-3-bromo-3-(1H-indol-3-yl)-1-phenylprop-2-en-1-one
CID 101407853
N'-[(E)-2-phenylethenyl]sulfonyl-1H-indole-3-carbohydrazide
CID 26980112
ethane;1-(1H-indol-3-yl)propane-1,2-dione
CID 90885148
(Z)-3-hydroxy-1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 101442248
(3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one
CID 23427115
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[dimethyl(oxo)-λ6-sulfanylidene]-3-(1H-indol-3-yl)-1,4-diphenylbut-3-en-1-one?
The IUPAC name of (Z)-2-[dimethyl(oxo)-λ6-sulfanylidene]-3-(1H-indol-3-yl)-1,4-diphenylbut-3-en-1-one (CID 170854739) is (Z)-2-[dimethyl(oxo)-λ6-sulfanylidene]-3-(1H-indol-3-yl)-1,4-diphenylbut-3-en-1-one.
What is the SMILES notation for (Z)-2-[dimethyl(oxo)-λ6-sulfanylidene]-3-(1H-indol-3-yl)-1,4-diphenylbut-3-en-1-one?
The canonical SMILES for (Z)-2-[dimethyl(oxo)-λ6-sulfanylidene]-3-(1H-indol-3-yl)-1,4-diphenylbut-3-en-1-one is CS(C)(=O)=C(C(=O)c1ccccc1)/C(=C\c1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of (Z)-2-[dimethyl(oxo)-λ6-sulfanylidene]-3-(1H-indol-3-yl)-1,4-diphenylbut-3-en-1-one?
The InChIKey is DZAVFRVESKBLJE-XLNRJJMWSA-N. The full InChI is InChI=1S/C26H23NO2S/c1-30(2,29)26(25(28)20-13-7-4-8-14-20)22(17-19-11-5-3-6-12-19)23-18-27-24-16-10-9-15-21(23)24/h3-18,27H,1-2H3/b22-17-.
What are the key properties of (Z)-2-[dimethyl(oxo)-λ6-sulfanylidene]-3-(1H-indol-3-yl)-1,4-diphenylbut-3-en-1-one?
(Z)-2-[dimethyl(oxo)-λ6-sulfanylidene]-3-(1H-indol-3-yl)-1,4-diphenylbut-3-en-1-one has a molecular weight of 413.54 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[dimethyl(oxo)-λ6-sulfanylidene]-3-(1H-indol-3-yl)-1,4-diphenylbut-3-en-1-one is sourced from PubChem (CID 170854739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).