methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate

C20H21NO3S — CID 42886258

IUPACmethyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSCC(=O)N2c3ccccc3CC2C)c1
InChIInChI=1S/C20H21NO3S/c1-14-10-16-7-3-4-9-18(16)21(14)19(22)13-25-12-15-6-5-8-17(11-15)20(23)24-2/h3-9,11,14H,10,12-13H2,1-2H3
InChIKeyDYEIKXQNCBVUPK-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.68
Rot. Bonds5

About methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate

methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate (PubChem CID 42886258) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate
PubChem CID42886258
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Namemethyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSCC(=O)N2c3ccccc3CC2C)c1
InChIInChI=1S/C20H21NO3S/c1-14-10-16-7-3-4-9-18(16)21(14)19(22)13-25-12-15-6-5-8-17(11-15)20(23)24-2/h3-9,11,14H,10,12-13H2,1-2H3
InChIKeyDYEIKXQNCBVUPK-UHFFFAOYSA-N
XLogP3.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 94843314
methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]benzoate
CID 109010122
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone
CID 5149446
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 8928761
methyl 4-[[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]amino]benzoate
CID 109041537
3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid
CID 93299689
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate
CID 2626241
methyl 4-[(E)-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]iminomethyl]benzoate
CID 42967704
2-(3-bromophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 113098893
3-methoxy-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 110838977
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 109002750
N-benzyl-3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzamide
CID 9253126

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate (CID 42886258) is methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate is COC(=O)c1cccc(CSCC(=O)N2c3ccccc3CC2C)c1.
What is the InChIKey of methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate?
The InChIKey is DYEIKXQNCBVUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-14-10-16-7-3-4-9-18(16)21(14)19(22)13-25-12-15-6-5-8-17(11-15)20(23)24-2/h3-9,11,14H,10,12-13H2,1-2H3.
What are the key properties of methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate?
methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate has a molecular weight of 355.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 42886258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).