(2S)-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid

C12H13NO3S — CID 18603376

IUPAC(2S)-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1C(=O)CCS
InChIInChI=1S/C12H13NO3S/c14-11(5-6-17)13-9-4-2-1-3-8(9)7-10(13)12(15)16/h1-4,10,17H,5-7H2,(H,15,16)/t10-/m0/s1
InChIKeyQZOWSKIEYKMBES-JTQLQIEISA-N
MW251.31 g/mol
LogP1.35
Rot. Bonds3

About (2S)-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid

(2S)-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 18603376) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is (2S)-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID18603376
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name(2S)-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1C(=O)CCS
InChIInChI=1S/C12H13NO3S/c14-11(5-6-17)13-9-4-2-1-3-8(9)7-10(13)12(15)16/h1-4,10,17H,5-7H2,(H,15,16)/t10-/m0/s1
InChIKeyQZOWSKIEYKMBES-JTQLQIEISA-N
XLogP1.35
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.35
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

Indoline-2-carboxylic acid, (S)-
CID 2733920
Indoline-2-carboxylic acid, (R)-
CID 6928266
Indoline-2-carboxylic acid
CID 86074
Wy 44221
CID 132919
1-(3-(Benzoylthio)-2-methylpropanoyl)-2-indolinecarboxylic acid
CID 494323
1-(3-Mercapto-2-methylpropanoyl)-2-indolinecarboxylic acid
CID 494324
(2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 5351342
1-(2-Mercapto-propionyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 10198885
(2S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764229
(2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764234
N-cyclohexylcyclohexanamine;1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 12764235
1-(3-Benzoylsulfanyl-propionyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 12764243

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid (CID 18603376) is (2S)-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2N1C(=O)CCS.
What is the InChIKey of (2S)-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is QZOWSKIEYKMBES-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO3S/c14-11(5-6-17)13-9-4-2-1-3-8(9)7-10(13)12(15)16/h1-4,10,17H,5-7H2,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 18603376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).