but-3-enal;1H-indole

C12H13NO — CID 87814058

IUPACbut-3-enal;1H-indole
SMILESC=CCC=O.c1ccc2[nH]ccc2c1
InChIInChI=1S/C8H7N.C4H6O/c1-2-4-8-7(3-1)5-6-9-8;1-2-3-4-5/h1-6,9H;2,4H,1,3H2
InChIKeyPAFKLZWWMJEEFZ-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.93
Rot. Bonds2

About but-3-enal;1H-indole

but-3-enal;1H-indole (PubChem CID 87814058) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is but-3-enal;1H-indole.

Molecular Properties

Compound Namebut-3-enal;1H-indole
PubChem CID87814058
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Namebut-3-enal;1H-indole
SMILESC=CCC=O.c1ccc2[nH]ccc2c1
InChIInChI=1S/C8H7N.C4H6O/c1-2-4-8-7(3-1)5-6-9-8;1-2-3-4-5/h1-6,9H;2,4H,1,3H2
InChIKeyPAFKLZWWMJEEFZ-UHFFFAOYSA-N
XLogP2.93
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enal;1H-indole?
The IUPAC name of but-3-enal;1H-indole (CID 87814058) is but-3-enal;1H-indole.
What is the SMILES notation for but-3-enal;1H-indole?
The canonical SMILES for but-3-enal;1H-indole is C=CCC=O.c1ccc2[nH]ccc2c1.
What is the InChIKey of but-3-enal;1H-indole?
The InChIKey is PAFKLZWWMJEEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C4H6O/c1-2-4-8-7(3-1)5-6-9-8;1-2-3-4-5/h1-6,9H;2,4H,1,3H2.
What are the key properties of but-3-enal;1H-indole?
but-3-enal;1H-indole has a molecular weight of 187.24 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enal;1H-indole is sourced from PubChem (CID 87814058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).