2-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]-1,3-dihydroindole-2-carboxylic acid

C14H15N3O2S — CID 57196327

IUPAC2-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]-1,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1(CC(S)c2ncc[nH]2)Cc2ccccc2N1
InChIInChI=1S/C14H15N3O2S/c18-13(19)14(8-11(20)12-15-5-6-16-12)7-9-3-1-2-4-10(9)17-14/h1-6,11,17,20H,7-8H2,(H,15,16)(H,18,19)
InChIKeyHSSKXUCVBKTBIA-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.26
Rot. Bonds4

About 2-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]-1,3-dihydroindole-2-carboxylic acid

2-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]-1,3-dihydroindole-2-carboxylic acid (PubChem CID 57196327) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]-1,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]-1,3-dihydroindole-2-carboxylic acid
PubChem CID57196327
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name2-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]-1,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1(CC(S)c2ncc[nH]2)Cc2ccccc2N1
InChIInChI=1S/C14H15N3O2S/c18-13(19)14(8-11(20)12-15-5-6-16-12)7-9-3-1-2-4-10(9)17-14/h1-6,11,17,20H,7-8H2,(H,15,16)(H,18,19)
InChIKeyHSSKXUCVBKTBIA-UHFFFAOYSA-N
XLogP2.26
TPSA78.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.26
H-Bond Donors ≤ 54
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 2-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]-1,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 2-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]-1,3-dihydroindole-2-carboxylic acid (CID 57196327) is 2-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]-1,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 2-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]-1,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 2-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]-1,3-dihydroindole-2-carboxylic acid is O=C(O)C1(CC(S)c2ncc[nH]2)Cc2ccccc2N1.
What is the InChIKey of 2-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]-1,3-dihydroindole-2-carboxylic acid?
The InChIKey is HSSKXUCVBKTBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c18-13(19)14(8-11(20)12-15-5-6-16-12)7-9-3-1-2-4-10(9)17-14/h1-6,11,17,20H,7-8H2,(H,15,16)(H,18,19).
What are the key properties of 2-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]-1,3-dihydroindole-2-carboxylic acid?
2-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]-1,3-dihydroindole-2-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 2.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]-1,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 57196327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).