1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid

C12H13NO2S — CID 117182667

IUPAC1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid
SMILESCCn1cc(CS)c2cccc(C(=O)O)c21
InChIInChI=1S/C12H13NO2S/c1-2-13-6-8(7-16)9-4-3-5-10(11(9)13)12(14)15/h3-6,16H,2,7H2,1H3,(H,14,15)
InChIKeyHOXSDRVUWCSFTK-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.79
Rot. Bonds3

About 1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid

1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid (PubChem CID 117182667) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid
PubChem CID117182667
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid
SMILESCCn1cc(CS)c2cccc(C(=O)O)c21
InChIInChI=1S/C12H13NO2S/c1-2-13-6-8(7-16)9-4-3-5-10(11(9)13)12(14)15/h3-6,16H,2,7H2,1H3,(H,14,15)
InChIKeyHOXSDRVUWCSFTK-UHFFFAOYSA-N
XLogP2.79
TPSA42.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid
CID 117182666
1-ethyl-3-(3-piperazin-1-ylpropyl)indole-7-carboxylic acid
CID 83947745
1,3-bis(2-aminoethyl)indole-7-carboxylic acid
CID 83945459
1-ethyl-3-(hydroxymethyl)indol-7-ol
CID 117182594
1,3,5-triethylindole-7-carboxylic acid
CID 83946119
1,3-diethyl-5-methylindole-7-carboxylic acid
CID 83946021
3-(3-aminopropyl)-1-(3-hydroxypropyl)indole-7-carboxylic acid
CID 83945437
3-(7-chloro-1-ethylindol-3-yl)propanoic acid
CID 117197744
1-propan-2-yl-3-propylindole-7-carboxylic acid
CID 83945413
1-(7-bromo-1-ethylindol-3-yl)propan-2-one
CID 117197654
(7-chloro-1-ethylindol-3-yl)methanol
CID 83522863
2,3-bis(sulfanylmethyl)benzoic acid
CID 134500580

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid?
The IUPAC name of 1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid (CID 117182667) is 1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid?
The canonical SMILES for 1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid is CCn1cc(CS)c2cccc(C(=O)O)c21.
What is the InChIKey of 1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid?
The InChIKey is HOXSDRVUWCSFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-2-13-6-8(7-16)9-4-3-5-10(11(9)13)12(14)15/h3-6,16H,2,7H2,1H3,(H,14,15).
What are the key properties of 1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid?
1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid has a molecular weight of 235.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid is sourced from PubChem (CID 117182667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).