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

C13H13NO — CID 736407

IUPAC(E)-4-(1-methylindol-3-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cn(C)c2ccccc12
InChIInChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+
InChIKeyHCYQBFAGILCNRB-BQYQJAHWSA-N
MW199.25 g/mol
LogP2.78
Rot. Bonds2

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

(E)-4-(1-methylindol-3-yl)but-3-en-2-one (PubChem CID 736407) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is (E)-4-(1-methylindol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(1-methylindol-3-yl)but-3-en-2-one
PubChem CID736407
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name(E)-4-(1-methylindol-3-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cn(C)c2ccccc12
InChIInChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+
InChIKeyHCYQBFAGILCNRB-BQYQJAHWSA-N
XLogP2.78
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-methylindol-3-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(1-methylindol-3-yl)but-3-en-2-one (CID 736407) is (E)-4-(1-methylindol-3-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(1-methylindol-3-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(1-methylindol-3-yl)but-3-en-2-one is CC(=O)/C=C/c1cn(C)c2ccccc12.
What is the InChIKey of (E)-4-(1-methylindol-3-yl)but-3-en-2-one?
The InChIKey is HCYQBFAGILCNRB-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+.
What are the key properties of (E)-4-(1-methylindol-3-yl)but-3-en-2-one?
(E)-4-(1-methylindol-3-yl)but-3-en-2-one has a molecular weight of 199.25 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-methylindol-3-yl)but-3-en-2-one is sourced from PubChem (CID 736407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).