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

C14H13NO2 — CID 775095

IUPAC(E)-4-(1-acetylindol-3-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cn(C(C)=O)c2ccccc12
InChIInChI=1S/C14H13NO2/c1-10(16)7-8-12-9-15(11(2)17)14-6-4-3-5-13(12)14/h3-9H,1-2H3/b8-7+
InChIKeyBVTIGHQAQCJFGF-BQYQJAHWSA-N
MW227.26 g/mol
LogP2.90
Rot. Bonds2

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

(E)-4-(1-acetylindol-3-yl)but-3-en-2-one (PubChem CID 775095) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is (E)-4-(1-acetylindol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(1-acetylindol-3-yl)but-3-en-2-one
PubChem CID775095
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name(E)-4-(1-acetylindol-3-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cn(C(C)=O)c2ccccc12
InChIInChI=1S/C14H13NO2/c1-10(16)7-8-12-9-15(11(2)17)14-6-4-3-5-13(12)14/h3-9H,1-2H3/b8-7+
InChIKeyBVTIGHQAQCJFGF-BQYQJAHWSA-N
XLogP2.90
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.90
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 (E)-4-(1-acetylindol-3-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(1-acetylindol-3-yl)but-3-en-2-one (CID 775095) is (E)-4-(1-acetylindol-3-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(1-acetylindol-3-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(1-acetylindol-3-yl)but-3-en-2-one is CC(=O)/C=C/c1cn(C(C)=O)c2ccccc12.
What is the InChIKey of (E)-4-(1-acetylindol-3-yl)but-3-en-2-one?
The InChIKey is BVTIGHQAQCJFGF-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H13NO2/c1-10(16)7-8-12-9-15(11(2)17)14-6-4-3-5-13(12)14/h3-9H,1-2H3/b8-7+.
What are the key properties of (E)-4-(1-acetylindol-3-yl)but-3-en-2-one?
(E)-4-(1-acetylindol-3-yl)but-3-en-2-one has a molecular weight of 227.26 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-acetylindol-3-yl)but-3-en-2-one is sourced from PubChem (CID 775095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).