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

C17H25NO — CID 144546894

IUPACethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one
SMILESCC.CC.CC(=O)/C=C/c1cn(C)c2ccccc12
InChIInChI=1S/C13H13NO.2C2H6/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13;2*1-2/h3-9H,1-2H3;2*1-2H3/b8-7+;;
InChIKeyAQQZCIOILODZNH-MIIBGCIDSA-N
MW259.39 g/mol
LogP4.83
Rot. Bonds2

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

ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one (PubChem CID 144546894) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Nameethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one
PubChem CID144546894
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Nameethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one
SMILESCC.CC.CC(=O)/C=C/c1cn(C)c2ccccc12
InChIInChI=1S/C13H13NO.2C2H6/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13;2*1-2/h3-9H,1-2H3;2*1-2H3/b8-7+;;
InChIKeyAQQZCIOILODZNH-MIIBGCIDSA-N
XLogP4.83
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.83
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 ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one?
The IUPAC name of ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one (CID 144546894) is ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one.
What is the SMILES notation for ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one?
The canonical SMILES for ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one is CC.CC.CC(=O)/C=C/c1cn(C)c2ccccc12.
What is the InChIKey of ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one?
The InChIKey is AQQZCIOILODZNH-MIIBGCIDSA-N. The full InChI is InChI=1S/C13H13NO.2C2H6/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13;2*1-2/h3-9H,1-2H3;2*1-2H3/b8-7+;;.
What are the key properties of ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one?
ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one has a molecular weight of 259.39 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one is sourced from PubChem (CID 144546894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).