(4E)-3-hydroxy-4-[3-methyl-2-methylidene-3-(2-methylphenyl)pentylidene]-2-(1-methyl-2-phenylindol-3-yl)cyclobut-2-en-1-one

C33H31NO2 — CID 136933508

IUPAC(4E)-3-hydroxy-4-[3-methyl-2-methylidene-3-(2-methylphenyl)pentylidene]-2-(1-methyl-2-phenylindol-3-yl)cyclobut-2-en-1-one
SMILESC=C(/C=C1/C(=O)C(c2c(-c3ccccc3)n(C)c3ccccc23)=C1O)C(C)(CC)c1ccccc1C
InChIInChI=1S/C33H31NO2/c1-6-33(4,26-18-12-10-14-21(26)2)22(3)20-25-31(35)29(32(25)36)28-24-17-11-13-19-27(24)34(5)30(28)23-15-8-7-9-16-23/h7-20,35H,3,6H2,1-2,4-5H3/b25-20+
InChIKeyKBYXAWOMSCJTDC-LKUDQCMESA-N
MW473.62 g/mol
LogP7.86
Rot. Bonds6

About (4E)-3-hydroxy-4-[3-methyl-2-methylidene-3-(2-methylphenyl)pentylidene]-2-(1-methyl-2-phenylindol-3-yl)cyclobut-2-en-1-one

(4E)-3-hydroxy-4-[3-methyl-2-methylidene-3-(2-methylphenyl)pentylidene]-2-(1-methyl-2-phenylindol-3-yl)cyclobut-2-en-1-one (PubChem CID 136933508) has the molecular formula C33H31NO2 and a molecular weight of 473.62 g/mol. Its IUPAC name is (4E)-3-hydroxy-4-[3-methyl-2-methylidene-3-(2-methylphenyl)pentylidene]-2-(1-methyl-2-phenylindol-3-yl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-3-hydroxy-4-[3-methyl-2-methylidene-3-(2-methylphenyl)pentylidene]-2-(1-methyl-2-phenylindol-3-yl)cyclobut-2-en-1-one
PubChem CID136933508
Molecular FormulaC33H31NO2
Molecular Weight473.62 g/mol
Exact Mass473.24
IUPAC Name(4E)-3-hydroxy-4-[3-methyl-2-methylidene-3-(2-methylphenyl)pentylidene]-2-(1-methyl-2-phenylindol-3-yl)cyclobut-2-en-1-one
SMILESC=C(/C=C1/C(=O)C(c2c(-c3ccccc3)n(C)c3ccccc23)=C1O)C(C)(CC)c1ccccc1C
InChIInChI=1S/C33H31NO2/c1-6-33(4,26-18-12-10-14-21(26)2)22(3)20-25-31(35)29(32(25)36)28-24-17-11-13-19-27(24)34(5)30(28)23-15-8-7-9-16-23/h7-20,35H,3,6H2,1-2,4-5H3/b25-20+
InChIKeyKBYXAWOMSCJTDC-LKUDQCMESA-N
XLogP7.86
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-hydroxy-4-[3-methyl-2-methylidene-3-(2-methylphenyl)pentylidene]-2-(1-methyl-2-phenylindol-3-yl)cyclobut-2-en-1-one?
The IUPAC name of (4E)-3-hydroxy-4-[3-methyl-2-methylidene-3-(2-methylphenyl)pentylidene]-2-(1-methyl-2-phenylindol-3-yl)cyclobut-2-en-1-one (CID 136933508) is (4E)-3-hydroxy-4-[3-methyl-2-methylidene-3-(2-methylphenyl)pentylidene]-2-(1-methyl-2-phenylindol-3-yl)cyclobut-2-en-1-one.
What is the SMILES notation for (4E)-3-hydroxy-4-[3-methyl-2-methylidene-3-(2-methylphenyl)pentylidene]-2-(1-methyl-2-phenylindol-3-yl)cyclobut-2-en-1-one?
The canonical SMILES for (4E)-3-hydroxy-4-[3-methyl-2-methylidene-3-(2-methylphenyl)pentylidene]-2-(1-methyl-2-phenylindol-3-yl)cyclobut-2-en-1-one is C=C(/C=C1/C(=O)C(c2c(-c3ccccc3)n(C)c3ccccc23)=C1O)C(C)(CC)c1ccccc1C.
What is the InChIKey of (4E)-3-hydroxy-4-[3-methyl-2-methylidene-3-(2-methylphenyl)pentylidene]-2-(1-methyl-2-phenylindol-3-yl)cyclobut-2-en-1-one?
The InChIKey is KBYXAWOMSCJTDC-LKUDQCMESA-N. The full InChI is InChI=1S/C33H31NO2/c1-6-33(4,26-18-12-10-14-21(26)2)22(3)20-25-31(35)29(32(25)36)28-24-17-11-13-19-27(24)34(5)30(28)23-15-8-7-9-16-23/h7-20,35H,3,6H2,1-2,4-5H3/b25-20+.
What are the key properties of (4E)-3-hydroxy-4-[3-methyl-2-methylidene-3-(2-methylphenyl)pentylidene]-2-(1-methyl-2-phenylindol-3-yl)cyclobut-2-en-1-one?
(4E)-3-hydroxy-4-[3-methyl-2-methylidene-3-(2-methylphenyl)pentylidene]-2-(1-methyl-2-phenylindol-3-yl)cyclobut-2-en-1-one has a molecular weight of 473.62 g/mol, XLogP of 7.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-hydroxy-4-[3-methyl-2-methylidene-3-(2-methylphenyl)pentylidene]-2-(1-methyl-2-phenylindol-3-yl)cyclobut-2-en-1-one is sourced from PubChem (CID 136933508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).