2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3,3-dimethyl-2-benzofuran-5-yl]acetaldehyde

C20H16FNO3 — CID 76823956

IUPAC2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3,3-dimethyl-2-benzofuran-5-yl]acetaldehyde
SMILESCC1(C)OC(=C2C(=O)Nc3ccc(F)cc32)c2ccc(CC=O)cc21
InChIInChI=1S/C20H16FNO3/c1-20(2)15-9-11(7-8-23)3-5-13(15)18(25-20)17-14-10-12(21)4-6-16(14)22-19(17)24/h3-6,8-10H,7H2,1-2H3,(H,22,24)
InChIKeyNQHQXUDZZLNECD-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.65
Rot. Bonds2

About 2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3,3-dimethyl-2-benzofuran-5-yl]acetaldehyde

2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3,3-dimethyl-2-benzofuran-5-yl]acetaldehyde (PubChem CID 76823956) has the molecular formula C20H16FNO3 and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3,3-dimethyl-2-benzofuran-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3,3-dimethyl-2-benzofuran-5-yl]acetaldehyde
PubChem CID76823956
Molecular FormulaC20H16FNO3
Molecular Weight337.35 g/mol
Exact Mass337.11
IUPAC Name2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3,3-dimethyl-2-benzofuran-5-yl]acetaldehyde
SMILESCC1(C)OC(=C2C(=O)Nc3ccc(F)cc32)c2ccc(CC=O)cc21
InChIInChI=1S/C20H16FNO3/c1-20(2)15-9-11(7-8-23)3-5-13(15)18(25-20)17-14-10-12(21)4-6-16(14)22-19(17)24/h3-6,8-10H,7H2,1-2H3,(H,22,24)
InChIKeyNQHQXUDZZLNECD-UHFFFAOYSA-N
XLogP3.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3,3-dimethyl-2-benzofuran-5-yl]acetaldehyde?
The IUPAC name of 2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3,3-dimethyl-2-benzofuran-5-yl]acetaldehyde (CID 76823956) is 2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3,3-dimethyl-2-benzofuran-5-yl]acetaldehyde.
What is the SMILES notation for 2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3,3-dimethyl-2-benzofuran-5-yl]acetaldehyde?
The canonical SMILES for 2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3,3-dimethyl-2-benzofuran-5-yl]acetaldehyde is CC1(C)OC(=C2C(=O)Nc3ccc(F)cc32)c2ccc(CC=O)cc21.
What is the InChIKey of 2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3,3-dimethyl-2-benzofuran-5-yl]acetaldehyde?
The InChIKey is NQHQXUDZZLNECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO3/c1-20(2)15-9-11(7-8-23)3-5-13(15)18(25-20)17-14-10-12(21)4-6-16(14)22-19(17)24/h3-6,8-10H,7H2,1-2H3,(H,22,24).
What are the key properties of 2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3,3-dimethyl-2-benzofuran-5-yl]acetaldehyde?
2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3,3-dimethyl-2-benzofuran-5-yl]acetaldehyde has a molecular weight of 337.35 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3,3-dimethyl-2-benzofuran-5-yl]acetaldehyde is sourced from PubChem (CID 76823956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).