(4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one

C36H28N2O2 — CID 177492950

IUPAC(4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one
SMILESCC1(c2ccccc2)C(/C=C2/C(=O)C(/C=C3\Nc4ccccc4C3(C)c3ccccc3)=C2O)=Nc2ccccc21
InChIInChI=1S/C36H28N2O2/c1-35(23-13-5-3-6-14-23)27-17-9-11-19-29(27)37-31(35)21-25-33(39)26(34(25)40)22-32-36(2,24-15-7-4-8-16-24)28-18-10-12-20-30(28)38-32/h3-22,37,39H,1-2H3/b26-22+,31-21-
InChIKeyNRGWLUFNLWPJSU-OGUZSZEHSA-N
MW520.63 g/mol
LogP7.72
Rot. Bonds4

About (4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one

(4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one (PubChem CID 177492950) has the molecular formula C36H28N2O2 and a molecular weight of 520.63 g/mol. Its IUPAC name is (4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one
PubChem CID177492950
Molecular FormulaC36H28N2O2
Molecular Weight520.63 g/mol
Exact Mass520.22
IUPAC Name(4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one
SMILESCC1(c2ccccc2)C(/C=C2/C(=O)C(/C=C3\Nc4ccccc4C3(C)c3ccccc3)=C2O)=Nc2ccccc21
InChIInChI=1S/C36H28N2O2/c1-35(23-13-5-3-6-14-23)27-17-9-11-19-29(27)37-31(35)21-25-33(39)26(34(25)40)22-32-36(2,24-15-7-4-8-16-24)28-18-10-12-20-30(28)38-32/h3-22,37,39H,1-2H3/b26-22+,31-21-
InChIKeyNRGWLUFNLWPJSU-OGUZSZEHSA-N
XLogP7.72
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate
CID 137167238
(3S)-3-methyl-3-phenyl-1H-indol-2-one
CID 102419408
3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione
CID 70797729
(4E)-2-[(E)-1,3-dihydroindol-2-ylidenemethyl]-3-hydroxy-4-(3H-indol-2-ylmethylidene)cyclobut-2-en-1-one
CID 174084976
2-[(E,3E)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindole
CID 118988971
2-[(1E,3E,5E,7Z)-7-(3,3-dimethyl-1H-indol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethylindole
CID 101116695
(3S)-3-methyl-3-(4-methylphenyl)-1H-indol-2-one
CID 102419415
6a,12a-dimethyl-6H-indolo[3,2-b]carbazol-12-one
CID 100947542
(1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one
CID 89469297
(4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 91869593
3-hydroxy-4-(1-spiro[cyclopentane-1,3'-indole]-2'-ylethylidene)-2-(1-spiro[1H-indole-3,1'-cyclopentane]-2-ylideneethyl)cyclobut-2-en-1-one
CID 59863366
N-tert-butyl-4-(3-methyl-2-oxo-1H-indol-3-yl)benzenesulfonamide
CID 178047977

Frequently Asked Questions

What is the IUPAC name of (4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one?
The IUPAC name of (4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one (CID 177492950) is (4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one.
What is the SMILES notation for (4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one?
The canonical SMILES for (4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one is CC1(c2ccccc2)C(/C=C2/C(=O)C(/C=C3\Nc4ccccc4C3(C)c3ccccc3)=C2O)=Nc2ccccc21.
What is the InChIKey of (4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one?
The InChIKey is NRGWLUFNLWPJSU-OGUZSZEHSA-N. The full InChI is InChI=1S/C36H28N2O2/c1-35(23-13-5-3-6-14-23)27-17-9-11-19-29(27)37-31(35)21-25-33(39)26(34(25)40)22-32-36(2,24-15-7-4-8-16-24)28-18-10-12-20-30(28)38-32/h3-22,37,39H,1-2H3/b26-22+,31-21-.
What are the key properties of (4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one?
(4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one has a molecular weight of 520.63 g/mol, XLogP of 7.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one is sourced from PubChem (CID 177492950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).