4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

C24H22N2O4 — CID 54534199

IUPAC4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(C=Cc2cccc3c2C(=Cc2[nH]ccc2OC)C(=O)N3)cc1OC
InChIInChI=1S/C24H22N2O4/c1-28-20-11-12-25-19(20)14-17-23-16(5-4-6-18(23)26-24(17)27)9-7-15-8-10-21(29-2)22(13-15)30-3/h4-14,25H,1-3H3,(H,26,27)
InChIKeyYYQIGYCJNSROAA-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.70
Rot. Bonds6

About 4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 54534199) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
PubChem CID54534199
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCOc1ccc(C=Cc2cccc3c2C(=Cc2[nH]ccc2OC)C(=O)N3)cc1OC
InChIInChI=1S/C24H22N2O4/c1-28-20-11-12-25-19(20)14-17-23-16(5-4-6-18(23)26-24(17)27)9-7-15-8-10-21(29-2)22(13-15)30-3/h4-14,25H,1-3H3,(H,26,27)
InChIKeyYYQIGYCJNSROAA-UHFFFAOYSA-N
XLogP4.70
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3Z)-4-[3-(2-hydroxyethoxy)prop-1-enyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 160872635
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
(8E)-2-(3,4-dimethoxyanilino)-8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
CID 21253441
3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-4-(2-pyridin-4-ylethynyl)-1H-indol-2-one
CID 54317034
3-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]prop-2-ynyl carbamate
CID 59959884
8-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-3,6-dihydropyrrolo[3,2-e]benzimidazol-7-one
CID 54185167
3-[(4-methoxy-3-phenylphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 54410054
9-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-methyl-3-phenyl-7H-pyrrolo[3,2-f]quinoxalin-8-one
CID 54301208
5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;hydrochloride
CID 142651458
2-[3-[(3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]anilino]acetamide
CID 18363921
(3Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]-hydroxymethyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 70857731
4-[3-(ethylamino)prop-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 54218134

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (CID 54534199) is 4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is COc1ccc(C=Cc2cccc3c2C(=Cc2[nH]ccc2OC)C(=O)N3)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is YYQIGYCJNSROAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-28-20-11-12-25-19(20)14-17-23-16(5-4-6-18(23)26-24(17)27)9-7-15-8-10-21(29-2)22(13-15)30-3/h4-14,25H,1-3H3,(H,26,27).
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 402.45 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 54534199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).