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

C25H27N3O5S — CID 2340834

IUPAC(3E)-1-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCOc1cc(-c2nnc(SCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)o2)cc(OC)c1OC
InChIInChI=1S/C25H27N3O5S/c1-25(2)17-9-7-8-10-18(17)28(3)21(25)13-16(29)14-34-24-27-26-23(33-24)15-11-19(30-4)22(32-6)20(12-15)31-5/h7-13H,14H2,1-6H3/b21-13+
InChIKeyFNMPIAAWVCSGQU-FYJGNVAPSA-N
MW481.57 g/mol
LogP4.74
Rot. Bonds8

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

(3E)-1-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 2340834) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is (3E)-1-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3E)-1-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID2340834
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name(3E)-1-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCOc1cc(-c2nnc(SCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)o2)cc(OC)c1OC
InChIInChI=1S/C25H27N3O5S/c1-25(2)17-9-7-8-10-18(17)28(3)21(25)13-16(29)14-34-24-27-26-23(33-24)15-11-19(30-4)22(32-6)20(12-15)31-5/h7-13H,14H2,1-6H3/b21-13+
InChIKeyFNMPIAAWVCSGQU-FYJGNVAPSA-N
XLogP4.74
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5123455
(3Z)-1-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 7256878
(3Z)-1-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 7262623
(3Z)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 135600628
(3E)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 137270117
(3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2341625
1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 8850365
(1E)-3-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24577770
1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5162027
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 3432568
N-[(4-methoxyphenyl)methyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536681
1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1074049

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3E)-1-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 2340834) is (3E)-1-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3E)-1-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3E)-1-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is COc1cc(-c2nnc(SCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)o2)cc(OC)c1OC.
What is the InChIKey of (3E)-1-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is FNMPIAAWVCSGQU-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-25(2)17-9-7-8-10-18(17)28(3)21(25)13-16(29)14-34-24-27-26-23(33-24)15-11-19(30-4)22(32-6)20(12-15)31-5/h7-13H,14H2,1-6H3/b21-13+.
What are the key properties of (3E)-1-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3E)-1-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 481.57 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 2340834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).