1-(2-propoxyethyl)indole-4-carboxylic acid

C14H17NO3 — CID 106453856

IUPAC1-(2-propoxyethyl)indole-4-carboxylic acid
SMILESCCCOCCn1ccc2c(C(=O)O)cccc21
InChIInChI=1S/C14H17NO3/c1-2-9-18-10-8-15-7-6-11-12(14(16)17)4-3-5-13(11)15/h3-7H,2,8-10H2,1H3,(H,16,17)
InChIKeyJXWRHXLYVYDGJW-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.77
Rot. Bonds6

About 1-(2-propoxyethyl)indole-4-carboxylic acid

1-(2-propoxyethyl)indole-4-carboxylic acid (PubChem CID 106453856) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-(2-propoxyethyl)indole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-propoxyethyl)indole-4-carboxylic acid
PubChem CID106453856
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-(2-propoxyethyl)indole-4-carboxylic acid
SMILESCCCOCCn1ccc2c(C(=O)O)cccc21
InChIInChI=1S/C14H17NO3/c1-2-9-18-10-8-15-7-6-11-12(14(16)17)4-3-5-13(11)15/h3-7H,2,8-10H2,1H3,(H,16,17)
InChIKeyJXWRHXLYVYDGJW-UHFFFAOYSA-N
XLogP2.77
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(2-propoxyethyl)indole
CID 106458079
4-propoxy-1-(2-propoxyethyl)indole
CID 106458022
1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid
CID 67086782
1-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 43316574
1-(2-methylbutyl)indole-4-carboxylic acid
CID 62105505
1-[(E)-but-2-enyl]indole-4-carboxylic acid
CID 43316639
1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid
CID 106438900
3-(4-propoxyindol-1-yl)propanoic acid
CID 83163575
1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid
CID 43316617
1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid
CID 79619823
1-(3-propoxyphenyl)indole-4-carboxylic acid
CID 178035433
2-methoxy-N-[[1-(2-propoxyethyl)indol-4-yl]methyl]ethanamine
CID 106455254

Frequently Asked Questions

What is the IUPAC name of 1-(2-propoxyethyl)indole-4-carboxylic acid?
The IUPAC name of 1-(2-propoxyethyl)indole-4-carboxylic acid (CID 106453856) is 1-(2-propoxyethyl)indole-4-carboxylic acid.
What is the SMILES notation for 1-(2-propoxyethyl)indole-4-carboxylic acid?
The canonical SMILES for 1-(2-propoxyethyl)indole-4-carboxylic acid is CCCOCCn1ccc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(2-propoxyethyl)indole-4-carboxylic acid?
The InChIKey is JXWRHXLYVYDGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-9-18-10-8-15-7-6-11-12(14(16)17)4-3-5-13(11)15/h3-7H,2,8-10H2,1H3,(H,16,17).
What are the key properties of 1-(2-propoxyethyl)indole-4-carboxylic acid?
1-(2-propoxyethyl)indole-4-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propoxyethyl)indole-4-carboxylic acid is sourced from PubChem (CID 106453856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).