2-[(3S)-5-ethyl-3-hydroxy-2-oxo-3-sulfanylindol-1-yl]acetic acid

C12H13NO4S — CID 169408237

IUPAC2-[(3S)-5-ethyl-3-hydroxy-2-oxo-3-sulfanylindol-1-yl]acetic acid
SMILESCCc1ccc2c(c1)[C@](O)(S)C(=O)N2CC(=O)O
InChIInChI=1S/C12H13NO4S/c1-2-7-3-4-9-8(5-7)12(17,18)11(16)13(9)6-10(14)15/h3-5,17-18H,2,6H2,1H3,(H,14,15)/t12-/m0/s1
InChIKeyHPGCTAUGQABACI-LBPRGKRZSA-N
MW267.31 g/mol
LogP0.76
Rot. Bonds3

About 2-[(3S)-5-ethyl-3-hydroxy-2-oxo-3-sulfanylindol-1-yl]acetic acid

2-[(3S)-5-ethyl-3-hydroxy-2-oxo-3-sulfanylindol-1-yl]acetic acid (PubChem CID 169408237) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[(3S)-5-ethyl-3-hydroxy-2-oxo-3-sulfanylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-5-ethyl-3-hydroxy-2-oxo-3-sulfanylindol-1-yl]acetic acid
PubChem CID169408237
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-[(3S)-5-ethyl-3-hydroxy-2-oxo-3-sulfanylindol-1-yl]acetic acid
SMILESCCc1ccc2c(c1)[C@](O)(S)C(=O)N2CC(=O)O
InChIInChI=1S/C12H13NO4S/c1-2-7-3-4-9-8(5-7)12(17,18)11(16)13(9)6-10(14)15/h3-5,17-18H,2,6H2,1H3,(H,14,15)/t12-/m0/s1
InChIKeyHPGCTAUGQABACI-LBPRGKRZSA-N
XLogP0.76
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-1-methyl-2,3-dihydro-1H-indol-2-one
CID 11084207
1-Acetyl-3-hydroxy-5-methyl-3-(trifluoromethyl)indolin-2-one
CID 49769449
3-(2-Cyclopropylethynyl)-3-hydroxy-1,5-dimethyl-indolin-2-one
CID 49777615
1,3-Dimethyl-3-hydroxyoxindole
CID 368242
1-Benzyl-3-methyl-3-hydroxyoxindole
CID 368243
1-Methyl-3-(trifluoromethyl)-3-hydroxyindoline-2-one
CID 10900459
1-Methyl-3-(1-hexynyl)-3-hydroxy-2-indolinone
CID 3025828
3-Hydroxy-1-methyl-3-phenyl-1,3-dihydro-2H-indol-2-one
CID 12421560
1-Ethyl-3-hydroxy-2-oxindole
CID 13905871
methyl [3-hydroxy-2-oxo-5-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-3-(trifluoromethyl)-2,3-dihydro-1H-indol-1-yl]acetate
CID 4034737
methyl [3-hydroxy-2-oxo-3-(trifluoromethyl)-2,3-dihydro-1H-indol-1-yl]acetate
CID 4652545
2-[(3R)-5-ethyl-3-hydroxy-2-oxo-3H-indol-1-yl]acetic acid
CID 169452765

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-ethyl-3-hydroxy-2-oxo-3-sulfanylindol-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-5-ethyl-3-hydroxy-2-oxo-3-sulfanylindol-1-yl]acetic acid (CID 169408237) is 2-[(3S)-5-ethyl-3-hydroxy-2-oxo-3-sulfanylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-5-ethyl-3-hydroxy-2-oxo-3-sulfanylindol-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-5-ethyl-3-hydroxy-2-oxo-3-sulfanylindol-1-yl]acetic acid is CCc1ccc2c(c1)[C@](O)(S)C(=O)N2CC(=O)O.
What is the InChIKey of 2-[(3S)-5-ethyl-3-hydroxy-2-oxo-3-sulfanylindol-1-yl]acetic acid?
The InChIKey is HPGCTAUGQABACI-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-2-7-3-4-9-8(5-7)12(17,18)11(16)13(9)6-10(14)15/h3-5,17-18H,2,6H2,1H3,(H,14,15)/t12-/m0/s1.
What are the key properties of 2-[(3S)-5-ethyl-3-hydroxy-2-oxo-3-sulfanylindol-1-yl]acetic acid?
2-[(3S)-5-ethyl-3-hydroxy-2-oxo-3-sulfanylindol-1-yl]acetic acid has a molecular weight of 267.31 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5-ethyl-3-hydroxy-2-oxo-3-sulfanylindol-1-yl]acetic acid is sourced from PubChem (CID 169408237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).