3-(5-methoxy-1H-indol-4-yl)butanal

C13H15NO2 — CID 117309270

IUPAC3-(5-methoxy-1H-indol-4-yl)butanal
SMILESCOc1ccc2[nH]ccc2c1C(C)CC=O
InChIInChI=1S/C13H15NO2/c1-9(6-8-15)13-10-5-7-14-11(10)3-4-12(13)16-2/h3-5,7-9,14H,6H2,1-2H3
InChIKeyDQAXDLZPDCFQBK-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.87
Rot. Bonds4

About 3-(5-methoxy-1H-indol-4-yl)butanal

3-(5-methoxy-1H-indol-4-yl)butanal (PubChem CID 117309270) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(5-methoxy-1H-indol-4-yl)butanal.

Molecular Properties

Compound Name3-(5-methoxy-1H-indol-4-yl)butanal
PubChem CID117309270
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(5-methoxy-1H-indol-4-yl)butanal
SMILESCOc1ccc2[nH]ccc2c1C(C)CC=O
InChIInChI=1S/C13H15NO2/c1-9(6-8-15)13-10-5-7-14-11(10)3-4-12(13)16-2/h3-5,7-9,14H,6H2,1-2H3
InChIKeyDQAXDLZPDCFQBK-UHFFFAOYSA-N
XLogP2.87
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.87
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-(5-methoxy-1H-indol-4-yl)propanal
CID 117291568
3-(6-hydroxy-2,3-dimethoxyphenyl)butanal
CID 117321701
3-(5-methoxy-1H-indol-4-yl)-3-phenylpropanoic acid
CID 141173335
3-(3,6-difluoro-2-methoxyphenyl)butanal
CID 117305266
3-(2,4-dimethoxy-3-methylphenyl)butanal
CID 117318171
3-(2,4-dimethoxyphenyl)butanal
CID 83834095
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
ethyl formate;4-methoxy-1H-indole
CID 175194292
3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal
CID 117357983
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
3-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)butanal
CID 117490422
3-(3-bromo-2-fluoro-5,6-dimethoxyphenyl)butanal
CID 117490424

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1H-indol-4-yl)butanal?
The IUPAC name of 3-(5-methoxy-1H-indol-4-yl)butanal (CID 117309270) is 3-(5-methoxy-1H-indol-4-yl)butanal.
What is the SMILES notation for 3-(5-methoxy-1H-indol-4-yl)butanal?
The canonical SMILES for 3-(5-methoxy-1H-indol-4-yl)butanal is COc1ccc2[nH]ccc2c1C(C)CC=O.
What is the InChIKey of 3-(5-methoxy-1H-indol-4-yl)butanal?
The InChIKey is DQAXDLZPDCFQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9(6-8-15)13-10-5-7-14-11(10)3-4-12(13)16-2/h3-5,7-9,14H,6H2,1-2H3.
What are the key properties of 3-(5-methoxy-1H-indol-4-yl)butanal?
3-(5-methoxy-1H-indol-4-yl)butanal has a molecular weight of 217.27 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1H-indol-4-yl)butanal is sourced from PubChem (CID 117309270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).