4-(1H-indol-7-yl)but-3-en-2-one

C12H11NO — CID 68785878

IUPAC4-(1H-indol-7-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cccc2cc[nH]c12
InChIInChI=1S/C12H11NO/c1-9(14)5-6-10-3-2-4-11-7-8-13-12(10)11/h2-8,13H,1H3
InChIKeyDGUYDJHJOXRIPH-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.77
Rot. Bonds2

About 4-(1H-indol-7-yl)but-3-en-2-one

4-(1H-indol-7-yl)but-3-en-2-one (PubChem CID 68785878) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-(1H-indol-7-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(1H-indol-7-yl)but-3-en-2-one
PubChem CID68785878
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name4-(1H-indol-7-yl)but-3-en-2-one
SMILESCC(=O)C=Cc1cccc2cc[nH]c12
InChIInChI=1S/C12H11NO/c1-9(14)5-6-10-3-2-4-11-7-8-13-12(10)11/h2-8,13H,1H3
InChIKeyDGUYDJHJOXRIPH-UHFFFAOYSA-N
XLogP2.77
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-(1H-indol-7-yl)but-3-en-2-one?
The IUPAC name of 4-(1H-indol-7-yl)but-3-en-2-one (CID 68785878) is 4-(1H-indol-7-yl)but-3-en-2-one.
What is the SMILES notation for 4-(1H-indol-7-yl)but-3-en-2-one?
The canonical SMILES for 4-(1H-indol-7-yl)but-3-en-2-one is CC(=O)C=Cc1cccc2cc[nH]c12.
What is the InChIKey of 4-(1H-indol-7-yl)but-3-en-2-one?
The InChIKey is DGUYDJHJOXRIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-9(14)5-6-10-3-2-4-11-7-8-13-12(10)11/h2-8,13H,1H3.
What are the key properties of 4-(1H-indol-7-yl)but-3-en-2-one?
4-(1H-indol-7-yl)but-3-en-2-one has a molecular weight of 185.23 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-7-yl)but-3-en-2-one is sourced from PubChem (CID 68785878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).