2-[(3Z)-6-fluoro-3-[(4-indol-1-ylphenyl)methylidene]-2-methylinden-1-yl]acetic acid

C27H20FNO2 — CID 166887606

IUPAC2-[(3Z)-6-fluoro-3-[(4-indol-1-ylphenyl)methylidene]-2-methylinden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(-n2ccc3ccccc32)cc1
InChIInChI=1S/C27H20FNO2/c1-17-23(22-11-8-20(28)15-25(22)24(17)16-27(30)31)14-18-6-9-21(10-7-18)29-13-12-19-4-2-3-5-26(19)29/h2-15H,16H2,1H3,(H,30,31)/b23-14-
InChIKeySFUPKIORNVACGE-UCQKPKSFSA-N
MW409.46 g/mol
LogP6.57
Rot. Bonds4

About 2-[(3Z)-6-fluoro-3-[(4-indol-1-ylphenyl)methylidene]-2-methylinden-1-yl]acetic acid

2-[(3Z)-6-fluoro-3-[(4-indol-1-ylphenyl)methylidene]-2-methylinden-1-yl]acetic acid (PubChem CID 166887606) has the molecular formula C27H20FNO2 and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-3-[(4-indol-1-ylphenyl)methylidene]-2-methylinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-6-fluoro-3-[(4-indol-1-ylphenyl)methylidene]-2-methylinden-1-yl]acetic acid
PubChem CID166887606
Molecular FormulaC27H20FNO2
Molecular Weight409.46 g/mol
Exact Mass409.15
IUPAC Name2-[(3Z)-6-fluoro-3-[(4-indol-1-ylphenyl)methylidene]-2-methylinden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(-n2ccc3ccccc32)cc1
InChIInChI=1S/C27H20FNO2/c1-17-23(22-11-8-20(28)15-25(22)24(17)16-27(30)31)14-18-6-9-21(10-7-18)29-13-12-19-4-2-3-5-26(19)29/h2-15H,16H2,1H3,(H,30,31)/b23-14-
InChIKeySFUPKIORNVACGE-UCQKPKSFSA-N
XLogP6.57
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.46
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-3-[(4-indol-1-ylphenyl)methylidene]-2-methylinden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-6-fluoro-3-[(4-indol-1-ylphenyl)methylidene]-2-methylinden-1-yl]acetic acid (CID 166887606) is 2-[(3Z)-6-fluoro-3-[(4-indol-1-ylphenyl)methylidene]-2-methylinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-6-fluoro-3-[(4-indol-1-ylphenyl)methylidene]-2-methylinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-6-fluoro-3-[(4-indol-1-ylphenyl)methylidene]-2-methylinden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(-n2ccc3ccccc32)cc1.
What is the InChIKey of 2-[(3Z)-6-fluoro-3-[(4-indol-1-ylphenyl)methylidene]-2-methylinden-1-yl]acetic acid?
The InChIKey is SFUPKIORNVACGE-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H20FNO2/c1-17-23(22-11-8-20(28)15-25(22)24(17)16-27(30)31)14-18-6-9-21(10-7-18)29-13-12-19-4-2-3-5-26(19)29/h2-15H,16H2,1H3,(H,30,31)/b23-14-.
What are the key properties of 2-[(3Z)-6-fluoro-3-[(4-indol-1-ylphenyl)methylidene]-2-methylinden-1-yl]acetic acid?
2-[(3Z)-6-fluoro-3-[(4-indol-1-ylphenyl)methylidene]-2-methylinden-1-yl]acetic acid has a molecular weight of 409.46 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-fluoro-3-[(4-indol-1-ylphenyl)methylidene]-2-methylinden-1-yl]acetic acid is sourced from PubChem (CID 166887606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).