1-(3-carboxyphenyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid

C18H15NO4S — CID 10125929

IUPAC1-(3-carboxyphenyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid
SMILESO=C(O)c1cccc(-n2c(C(=O)O)c(CCS)c3ccccc32)c1
InChIInChI=1S/C18H15NO4S/c20-17(21)11-4-3-5-12(10-11)19-15-7-2-1-6-13(15)14(8-9-24)16(19)18(22)23/h1-7,10,24H,8-9H2,(H,20,21)(H,22,23)
InChIKeyHQQONYRIGPJMCN-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.50
Rot. Bonds5

About 1-(3-carboxyphenyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid

1-(3-carboxyphenyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid (PubChem CID 10125929) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-(3-carboxyphenyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxyphenyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid
PubChem CID10125929
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name1-(3-carboxyphenyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid
SMILESO=C(O)c1cccc(-n2c(C(=O)O)c(CCS)c3ccccc32)c1
InChIInChI=1S/C18H15NO4S/c20-17(21)11-4-3-5-12(10-11)19-15-7-2-1-6-13(15)14(8-9-24)16(19)18(22)23/h1-7,10,24H,8-9H2,(H,20,21)(H,22,23)
InChIKeyHQQONYRIGPJMCN-UHFFFAOYSA-N
XLogP3.50
TPSA79.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxyphenyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid?
The IUPAC name of 1-(3-carboxyphenyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid (CID 10125929) is 1-(3-carboxyphenyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-(3-carboxyphenyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-(3-carboxyphenyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid is O=C(O)c1cccc(-n2c(C(=O)O)c(CCS)c3ccccc32)c1.
What is the InChIKey of 1-(3-carboxyphenyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid?
The InChIKey is HQQONYRIGPJMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c20-17(21)11-4-3-5-12(10-11)19-15-7-2-1-6-13(15)14(8-9-24)16(19)18(22)23/h1-7,10,24H,8-9H2,(H,20,21)(H,22,23).
What are the key properties of 1-(3-carboxyphenyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid?
1-(3-carboxyphenyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxyphenyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 10125929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).