4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde

C13H11NO2 — CID 170482614

IUPAC4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde
SMILESO=CCC=Cc1cccc2[nH]cc(C=O)c12
InChIInChI=1S/C13H11NO2/c15-7-2-1-4-10-5-3-6-12-13(10)11(9-16)8-14-12/h1,3-9,14H,2H2
InChIKeyXTLADZDCAABVBR-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.58
Rot. Bonds4

About 4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde

4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde (PubChem CID 170482614) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde
PubChem CID170482614
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde
SMILESO=CCC=Cc1cccc2[nH]cc(C=O)c12
InChIInChI=1S/C13H11NO2/c15-7-2-1-4-10-5-3-6-12-13(10)11(9-16)8-14-12/h1,3-9,14H,2H2
InChIKeyXTLADZDCAABVBR-UHFFFAOYSA-N
XLogP2.58
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(methylamino)prop-1-enyl]-1H-indole-3-carbaldehyde
CID 169474327
4-(2-phenylethenyl)-1H-indole-3-carbaldehyde
CID 54128147
2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde
CID 170481716
4-(1H-indol-7-yl)but-3-enal
CID 170482005
4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde
CID 170820672
2-fluoro-6-(4-oxobut-1-enyl)benzaldehyde
CID 170481762
(3-formyl-1H-indol-4-yl)thallium;bis(2,2,2-trifluoroacetic acid)
CID 11981962
4-bromo-3-(3-chloroprop-1-enyl)-1H-indole
CID 169478592
4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde
CID 171858734
4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide
CID 171899970
(Z)-4-(2-methylphenyl)but-3-enal
CID 117268062
4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal
CID 91803560

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde?
The IUPAC name of 4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde (CID 170482614) is 4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde.
What is the SMILES notation for 4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde?
The canonical SMILES for 4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde is O=CCC=Cc1cccc2[nH]cc(C=O)c12.
What is the InChIKey of 4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde?
The InChIKey is XTLADZDCAABVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c15-7-2-1-4-10-5-3-6-12-13(10)11(9-16)8-14-12/h1,3-9,14H,2H2.
What are the key properties of 4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde?
4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde has a molecular weight of 213.24 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde is sourced from PubChem (CID 170482614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).