4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one

C23H25NO3 — CID 4121786

IUPAC4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
SMILESCOc1ccc(C=CC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1OC
InChIInChI=1S/C23H25NO3/c1-23(2)18-8-6-7-9-19(18)24(3)22(23)15-17(25)12-10-16-11-13-20(26-4)21(14-16)27-5/h6-15H,1-5H3
InChIKeyMIMDONWVWDJJMP-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.60
Rot. Bonds5

About 4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one

4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one (PubChem CID 4121786) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
PubChem CID4121786
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
SMILESCOc1ccc(C=CC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1OC
InChIInChI=1S/C23H25NO3/c1-23(2)18-8-6-7-9-19(18)24(3)22(23)15-17(25)12-10-16-11-13-20(26-4)21(14-16)27-5/h6-15H,1-5H3
InChIKeyMIMDONWVWDJJMP-UHFFFAOYSA-N
XLogP4.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
CID 53420222
1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5162027
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
3,4-dimethoxy-N-[(E)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
CID 6900645
(2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2402484
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 3432568
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one
CID 66664459
(3E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 18291811
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 18285591
(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

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one (CID 4121786) is 4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one is COc1ccc(C=CC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one?
The InChIKey is MIMDONWVWDJJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-23(2)18-8-6-7-9-19(18)24(3)22(23)15-17(25)12-10-16-11-13-20(26-4)21(14-16)27-5/h6-15H,1-5H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one?
4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one has a molecular weight of 363.46 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one is sourced from PubChem (CID 4121786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).