[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate

C18H16N2O3S — CID 8765059

IUPAC[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)O[C@@H](C)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H16N2O3S/c1-11(23-18(22)13-7-5-9-19-17(13)24-2)16(21)14-10-20-15-8-4-3-6-12(14)15/h3-11,20H,1-2H3/t11-/m0/s1
InChIKeyRSFVLKVIDJIDTN-NSHDSACASA-N
MW340.40 g/mol
LogP3.71
Rot. Bonds5

About [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8765059) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8765059
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)O[C@@H](C)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H16N2O3S/c1-11(23-18(22)13-7-5-9-19-17(13)24-2)16(21)14-10-20-15-8-4-3-6-12(14)15/h3-11,20H,1-2H3/t11-/m0/s1
InChIKeyRSFVLKVIDJIDTN-NSHDSACASA-N
XLogP3.71
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765061
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 42901001
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 43001103
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 41379117
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609192
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927398
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42896727
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765219
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 30060169
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 46790132
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066829

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate (CID 8765059) is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)O[C@@H](C)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is RSFVLKVIDJIDTN-NSHDSACASA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-11(23-18(22)13-7-5-9-19-17(13)24-2)16(21)14-10-20-15-8-4-3-6-12(14)15/h3-11,20H,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8765059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).