1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

C17H17FN2O2 — CID 159257357

IUPAC1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
SMILESC=CC(=O)N1CC(CC(=O)Cn2ccc3cc(F)ccc32)C1
InChIInChI=1S/C17H17FN2O2/c1-2-17(22)20-9-12(10-20)7-15(21)11-19-6-5-13-8-14(18)3-4-16(13)19/h2-6,8,12H,1,7,9-11H2
InChIKeyKWBJSBZRIIGEEH-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.38
Rot. Bonds5

About 1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (PubChem CID 159257357) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
PubChem CID159257357
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
SMILESC=CC(=O)N1CC(CC(=O)Cn2ccc3cc(F)ccc32)C1
InChIInChI=1S/C17H17FN2O2/c1-2-17(22)20-9-12(10-20)7-15(21)11-19-6-5-13-8-14(18)3-4-16(13)19/h2-6,8,12H,1,7,9-11H2
InChIKeyKWBJSBZRIIGEEH-UHFFFAOYSA-N
XLogP2.38
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
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 1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The IUPAC name of 1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (CID 159257357) is 1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.
What is the SMILES notation for 1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The canonical SMILES for 1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is C=CC(=O)N1CC(CC(=O)Cn2ccc3cc(F)ccc32)C1.
What is the InChIKey of 1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The InChIKey is KWBJSBZRIIGEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-2-17(22)20-9-12(10-20)7-15(21)11-19-6-5-13-8-14(18)3-4-16(13)19/h2-6,8,12H,1,7,9-11H2.
What are the key properties of 1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one has a molecular weight of 300.33 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is sourced from PubChem (CID 159257357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).