[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

C20H19NO3S — CID 7806393

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H](C)Sc1ccccc1
InChIInChI=1S/C20H19NO3S/c1-13-19(16-10-6-7-11-17(16)21-13)18(22)12-24-20(23)14(2)25-15-8-4-3-5-9-15/h3-11,14,21H,12H2,1-2H3/t14-/m0/s1
InChIKeyQEQDOFADIABLRU-AWEZNQCLSA-N
MW353.44 g/mol
LogP4.38
Rot. Bonds6

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (PubChem CID 7806393) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
PubChem CID7806393
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H](C)Sc1ccccc1
InChIInChI=1S/C20H19NO3S/c1-13-19(16-10-6-7-11-17(16)21-13)18(22)12-24-20(23)14(2)25-15-8-4-3-5-9-15/h3-11,14,21H,12H2,1-2H3/t14-/m0/s1
InChIKeyQEQDOFADIABLRU-AWEZNQCLSA-N
XLogP4.38
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 40564817
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843521
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 47003724
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 26450592
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 8821333
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964947
1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
CID 15577659
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853705
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791394
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209430
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7600434

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (CID 7806393) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H](C)Sc1ccccc1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The InChIKey is QEQDOFADIABLRU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-13-19(16-10-6-7-11-17(16)21-13)18(22)12-24-20(23)14(2)25-15-8-4-3-5-9-15/h3-11,14,21H,12H2,1-2H3/t14-/m0/s1.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate has a molecular weight of 353.44 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).