4-(1H-indol-7-yl)but-3-enal

C12H11NO — CID 170482005

IUPAC4-(1H-indol-7-yl)but-3-enal
SMILESO=CCC=Cc1cccc2cc[nH]c12
InChIInChI=1S/C12H11NO/c14-9-2-1-4-10-5-3-6-11-7-8-13-12(10)11/h1,3-9,13H,2H2
InChIKeyHBODFFCSJBEWIX-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.77
Rot. Bonds3

About 4-(1H-indol-7-yl)but-3-enal

4-(1H-indol-7-yl)but-3-enal (PubChem CID 170482005) 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-enal.

Molecular Properties

Compound Name4-(1H-indol-7-yl)but-3-enal
PubChem CID170482005
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name4-(1H-indol-7-yl)but-3-enal
SMILESO=CCC=Cc1cccc2cc[nH]c12
InChIInChI=1S/C12H11NO/c14-9-2-1-4-10-5-3-6-11-7-8-13-12(10)11/h1,3-9,13H,2H2
InChIKeyHBODFFCSJBEWIX-UHFFFAOYSA-N
XLogP2.77
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1H-indol-7-yl)but-3-enyl]acetamide
CID 170488819
4-(1H-indol-7-yl)but-3-en-2-one
CID 68785878
4-quinolin-8-ylbut-3-enal
CID 170482047
1-(1H-indol-7-yl)-N-naphthalen-1-ylmethanimine
CID 23578067
2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde
CID 170481716
8-(3-bromoprop-1-enyl)-1H-quinolin-4-one
CID 169476193
(Z)-4-(2-methylphenyl)but-3-enal
CID 117268062
4-(3-hydroxy-2-methylphenyl)but-3-enal
CID 170481478
(E)-4-(2,3-diethylphenyl)but-3-enal;ethane
CID 156709204
4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal
CID 91803560
N-(1H-indol-7-ylmethyl)-3-(2-methoxyphenyl)-N-methylprop-2-en-1-amine
CID 176731978
1H-cyclohepta[b]pyrrol-8-one
CID 55288176

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-7-yl)but-3-enal?
The IUPAC name of 4-(1H-indol-7-yl)but-3-enal (CID 170482005) is 4-(1H-indol-7-yl)but-3-enal.
What is the SMILES notation for 4-(1H-indol-7-yl)but-3-enal?
The canonical SMILES for 4-(1H-indol-7-yl)but-3-enal is O=CCC=Cc1cccc2cc[nH]c12.
What is the InChIKey of 4-(1H-indol-7-yl)but-3-enal?
The InChIKey is HBODFFCSJBEWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c14-9-2-1-4-10-5-3-6-11-7-8-13-12(10)11/h1,3-9,13H,2H2.
What are the key properties of 4-(1H-indol-7-yl)but-3-enal?
4-(1H-indol-7-yl)but-3-enal has a molecular weight of 185.23 g/mol, XLogP of 2.77, 3 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-enal is sourced from PubChem (CID 170482005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).