(E)-4-(1-prop-2-enylindol-2-yl)but-3-en-2-one

C15H15NO — CID 23028021

IUPAC(E)-4-(1-prop-2-enylindol-2-yl)but-3-en-2-one
SMILESC=CCn1c(/C=C/C(C)=O)cc2ccccc21
InChIInChI=1S/C15H15NO/c1-3-10-16-14(9-8-12(2)17)11-13-6-4-5-7-15(13)16/h3-9,11H,1,10H2,2H3/b9-8+
InChIKeyBPQXOAYKFBIRAP-CMDGGOBGSA-N
MW225.29 g/mol
LogP3.43
Rot. Bonds4

About (E)-4-(1-prop-2-enylindol-2-yl)but-3-en-2-one

(E)-4-(1-prop-2-enylindol-2-yl)but-3-en-2-one (PubChem CID 23028021) has the molecular formula C15H15NO and a molecular weight of 225.29 g/mol. Its IUPAC name is (E)-4-(1-prop-2-enylindol-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(1-prop-2-enylindol-2-yl)but-3-en-2-one
PubChem CID23028021
Molecular FormulaC15H15NO
Molecular Weight225.29 g/mol
Exact Mass225.12
IUPAC Name(E)-4-(1-prop-2-enylindol-2-yl)but-3-en-2-one
SMILESC=CCn1c(/C=C/C(C)=O)cc2ccccc21
InChIInChI=1S/C15H15NO/c1-3-10-16-14(9-8-12(2)17)11-13-6-4-5-7-15(13)16/h3-9,11H,1,10H2,2H3/b9-8+
InChIKeyBPQXOAYKFBIRAP-CMDGGOBGSA-N
XLogP3.43
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-prop-2-enylindol-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(1-prop-2-enylindol-2-yl)but-3-en-2-one (CID 23028021) is (E)-4-(1-prop-2-enylindol-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(1-prop-2-enylindol-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(1-prop-2-enylindol-2-yl)but-3-en-2-one is C=CCn1c(/C=C/C(C)=O)cc2ccccc21.
What is the InChIKey of (E)-4-(1-prop-2-enylindol-2-yl)but-3-en-2-one?
The InChIKey is BPQXOAYKFBIRAP-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H15NO/c1-3-10-16-14(9-8-12(2)17)11-13-6-4-5-7-15(13)16/h3-9,11H,1,10H2,2H3/b9-8+.
What are the key properties of (E)-4-(1-prop-2-enylindol-2-yl)but-3-en-2-one?
(E)-4-(1-prop-2-enylindol-2-yl)but-3-en-2-one has a molecular weight of 225.29 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-prop-2-enylindol-2-yl)but-3-en-2-one is sourced from PubChem (CID 23028021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).