2-[2-(2-fluorophenyl)indol-1-yl]buta-1,3-dien-1-one

C18H12FNO — CID 164852666

IUPAC2-[2-(2-fluorophenyl)indol-1-yl]buta-1,3-dien-1-one
SMILESC=CC(=C=O)n1c(-c2ccccc2F)cc2ccccc21
InChIInChI=1S/C18H12FNO/c1-2-14(12-21)20-17-10-6-3-7-13(17)11-18(20)15-8-4-5-9-16(15)19/h2-11H,1H2
InChIKeyUIVMTSYPLDINDM-UHFFFAOYSA-N
MW277.30 g/mol
LogP4.31
Rot. Bonds3

About 2-[2-(2-fluorophenyl)indol-1-yl]buta-1,3-dien-1-one

2-[2-(2-fluorophenyl)indol-1-yl]buta-1,3-dien-1-one (PubChem CID 164852666) has the molecular formula C18H12FNO and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)indol-1-yl]buta-1,3-dien-1-one.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)indol-1-yl]buta-1,3-dien-1-one
PubChem CID164852666
Molecular FormulaC18H12FNO
Molecular Weight277.30 g/mol
Exact Mass277.09
IUPAC Name2-[2-(2-fluorophenyl)indol-1-yl]buta-1,3-dien-1-one
SMILESC=CC(=C=O)n1c(-c2ccccc2F)cc2ccccc21
InChIInChI=1S/C18H12FNO/c1-2-14(12-21)20-17-10-6-3-7-13(17)11-18(20)15-8-4-5-9-16(15)19/h2-11H,1H2
InChIKeyUIVMTSYPLDINDM-UHFFFAOYSA-N
XLogP4.31
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)indol-1-yl]buta-1,3-dien-1-one?
The IUPAC name of 2-[2-(2-fluorophenyl)indol-1-yl]buta-1,3-dien-1-one (CID 164852666) is 2-[2-(2-fluorophenyl)indol-1-yl]buta-1,3-dien-1-one.
What is the SMILES notation for 2-[2-(2-fluorophenyl)indol-1-yl]buta-1,3-dien-1-one?
The canonical SMILES for 2-[2-(2-fluorophenyl)indol-1-yl]buta-1,3-dien-1-one is C=CC(=C=O)n1c(-c2ccccc2F)cc2ccccc21.
What is the InChIKey of 2-[2-(2-fluorophenyl)indol-1-yl]buta-1,3-dien-1-one?
The InChIKey is UIVMTSYPLDINDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO/c1-2-14(12-21)20-17-10-6-3-7-13(17)11-18(20)15-8-4-5-9-16(15)19/h2-11H,1H2.
What are the key properties of 2-[2-(2-fluorophenyl)indol-1-yl]buta-1,3-dien-1-one?
2-[2-(2-fluorophenyl)indol-1-yl]buta-1,3-dien-1-one has a molecular weight of 277.30 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)indol-1-yl]buta-1,3-dien-1-one is sourced from PubChem (CID 164852666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).