3-(5-ethoxy-1H-indol-3-yl)butanoic acid

C14H17NO3 — CID 82277509

IUPAC3-(5-ethoxy-1H-indol-3-yl)butanoic acid
SMILESCCOc1ccc2[nH]cc(C(C)CC(=O)O)c2c1
InChIInChI=1S/C14H17NO3/c1-3-18-10-4-5-13-11(7-10)12(8-15-13)9(2)6-14(16)17/h4-5,7-9,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyIADZVEVCCDDOMR-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.14
Rot. Bonds5

About 3-(5-ethoxy-1H-indol-3-yl)butanoic acid

3-(5-ethoxy-1H-indol-3-yl)butanoic acid (PubChem CID 82277509) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(5-ethoxy-1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-(5-ethoxy-1H-indol-3-yl)butanoic acid
PubChem CID82277509
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(5-ethoxy-1H-indol-3-yl)butanoic acid
SMILESCCOc1ccc2[nH]cc(C(C)CC(=O)O)c2c1
InChIInChI=1S/C14H17NO3/c1-3-18-10-4-5-13-11(7-10)12(8-15-13)9(2)6-14(16)17/h4-5,7-9,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyIADZVEVCCDDOMR-UHFFFAOYSA-N
XLogP3.14
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-ethyl-1H-indol-3-yl)butanoic acid
CID 82277503
4-(5-methoxy-1H-indol-3-yl)pentanoic acid
CID 115420787
1-(5-ethoxy-1H-indol-3-yl)-3,4,4-trimethylpentan-1-one
CID 80649085
5-ethoxy-3-methyl-1H-indole
CID 82490542
(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
CID 131887373
1-(5-ethoxy-1H-indol-3-yl)-2-methylpentan-1-one
CID 80642881
1-dimethoxyphosphoryl-4-(5-methoxy-1H-indol-3-yl)pentan-2-one
CID 102085715
ethyl (3S)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171219289
1-(5-ethoxy-1H-indol-3-yl)cyclopropane-1-carboxylic acid
CID 82278313
ethyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171199762
5-methoxy-3-propan-2-yl-1H-indole;oxalic acid
CID 19389680
3-bromo-4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid
CID 80649238

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxy-1H-indol-3-yl)butanoic acid?
The IUPAC name of 3-(5-ethoxy-1H-indol-3-yl)butanoic acid (CID 82277509) is 3-(5-ethoxy-1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 3-(5-ethoxy-1H-indol-3-yl)butanoic acid?
The canonical SMILES for 3-(5-ethoxy-1H-indol-3-yl)butanoic acid is CCOc1ccc2[nH]cc(C(C)CC(=O)O)c2c1.
What is the InChIKey of 3-(5-ethoxy-1H-indol-3-yl)butanoic acid?
The InChIKey is IADZVEVCCDDOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-18-10-4-5-13-11(7-10)12(8-15-13)9(2)6-14(16)17/h4-5,7-9,15H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-ethoxy-1H-indol-3-yl)butanoic acid?
3-(5-ethoxy-1H-indol-3-yl)butanoic acid has a molecular weight of 247.29 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxy-1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 82277509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).