1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid

C14H17NO2S — CID 113473794

IUPAC1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid
SMILESCCSCCCn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H17NO2S/c1-2-18-9-3-7-15-8-6-11-10-12(14(16)17)4-5-13(11)15/h4-6,8,10H,2-3,7,9H2,1H3,(H,16,17)
InChIKeyWMBSESXXCICZDR-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.48
Rot. Bonds6

About 1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid

1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid (PubChem CID 113473794) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid
PubChem CID113473794
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid
SMILESCCSCCCn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H17NO2S/c1-2-18-9-3-7-15-8-6-11-10-12(14(16)17)4-5-13(11)15/h4-6,8,10H,2-3,7,9H2,1H3,(H,16,17)
InChIKeyWMBSESXXCICZDR-UHFFFAOYSA-N
XLogP3.48
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.48
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

1-(2-ethylsulfonylethyl)indole-5-carboxylic acid
CID 55230604
1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid
CID 106713021
CID 175926008
CID 175926008
1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid
CID 63749471
1-(2-oxopropyl)indole-5-carboxylic acid
CID 90317816
4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid
CID 110830964
4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid
CID 10665094
1-(2-thiophen-2-ylethyl)indole-5-carboxylic acid
CID 63775889
1-(3-aminopropyl)indole-6-carboxylic acid
CID 83946639
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
N-[[1-(2-ethylsulfanylethyl)indol-5-yl]methyl]ethanamine
CID 113474442

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid?
The IUPAC name of 1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid (CID 113473794) is 1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid?
The canonical SMILES for 1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid is CCSCCCn1ccc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid?
The InChIKey is WMBSESXXCICZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-2-18-9-3-7-15-8-6-11-10-12(14(16)17)4-5-13(11)15/h4-6,8,10H,2-3,7,9H2,1H3,(H,16,17).
What are the key properties of 1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid?
1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid has a molecular weight of 263.36 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid is sourced from PubChem (CID 113473794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).