2-(5-propoxy-1H-indol-3-yl)acetaldehyde

C13H15NO2 — CID 144631653

IUPAC2-(5-propoxy-1H-indol-3-yl)acetaldehyde
SMILESCCCOc1ccc2[nH]cc(CC=O)c2c1
InChIInChI=1S/C13H15NO2/c1-2-7-16-11-3-4-13-12(8-11)10(5-6-15)9-14-13/h3-4,6,8-9,14H,2,5,7H2,1H3
InChIKeyKQBUCQUUNJUEKL-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.70
Rot. Bonds5

About 2-(5-propoxy-1H-indol-3-yl)acetaldehyde

2-(5-propoxy-1H-indol-3-yl)acetaldehyde (PubChem CID 144631653) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(5-propoxy-1H-indol-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-propoxy-1H-indol-3-yl)acetaldehyde
PubChem CID144631653
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(5-propoxy-1H-indol-3-yl)acetaldehyde
SMILESCCCOc1ccc2[nH]cc(CC=O)c2c1
InChIInChI=1S/C13H15NO2/c1-2-7-16-11-3-4-13-12(8-11)10(5-6-15)9-14-13/h3-4,6,8-9,14H,2,5,7H2,1H3
InChIKeyKQBUCQUUNJUEKL-UHFFFAOYSA-N
XLogP2.70
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.70
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

3-bromo-6-propoxy-1H-quinolin-4-one
CID 114759446
5-ethoxy-3-propyl-1H-indole;formic acid
CID 142107070
2-(5-bromo-1H-indol-3-yl)acetaldehyde
CID 20623493
2-(5-octoxy-1H-indol-3-yl)ethanamine
CID 10613373
2-(5-pentoxy-1H-indol-3-yl)ethanamine
CID 10848041
4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid
CID 80643674
2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate
CID 158449887
2-(5-methoxy-1H-indol-3-yl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 21071638
3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one
CID 80642952
5-hydroxy-N-[2-(5-propoxy-1H-indol-3-yl)ethyl]pyrimidine-2-carboxamide
CID 167870343
3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid
CID 80649238
methyl 2-amino-3-[5-(2-methoxyethoxy)-1H-indol-3-yl]propanoate
CID 123770984

Frequently Asked Questions

What is the IUPAC name of 2-(5-propoxy-1H-indol-3-yl)acetaldehyde?
The IUPAC name of 2-(5-propoxy-1H-indol-3-yl)acetaldehyde (CID 144631653) is 2-(5-propoxy-1H-indol-3-yl)acetaldehyde.
What is the SMILES notation for 2-(5-propoxy-1H-indol-3-yl)acetaldehyde?
The canonical SMILES for 2-(5-propoxy-1H-indol-3-yl)acetaldehyde is CCCOc1ccc2[nH]cc(CC=O)c2c1.
What is the InChIKey of 2-(5-propoxy-1H-indol-3-yl)acetaldehyde?
The InChIKey is KQBUCQUUNJUEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-7-16-11-3-4-13-12(8-11)10(5-6-15)9-14-13/h3-4,6,8-9,14H,2,5,7H2,1H3.
What are the key properties of 2-(5-propoxy-1H-indol-3-yl)acetaldehyde?
2-(5-propoxy-1H-indol-3-yl)acetaldehyde has a molecular weight of 217.27 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-propoxy-1H-indol-3-yl)acetaldehyde is sourced from PubChem (CID 144631653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).