2-(3-methoxyphenyl)ethyl 4-(1H-indol-3-yl)butanedithioate

C21H23NOS2 — CID 58171051

IUPAC2-(3-methoxyphenyl)ethyl 4-(1H-indol-3-yl)butanedithioate
SMILESCOc1cccc(CCSC(=S)CCCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C21H23NOS2/c1-23-18-8-4-6-16(14-18)12-13-25-21(24)11-5-7-17-15-22-20-10-3-2-9-19(17)20/h2-4,6,8-10,14-15,22H,5,7,11-13H2,1H3
InChIKeyKKOXELAODYARSH-UHFFFAOYSA-N
MW369.56 g/mol
LogP5.80
Rot. Bonds8

About 2-(3-methoxyphenyl)ethyl 4-(1H-indol-3-yl)butanedithioate

2-(3-methoxyphenyl)ethyl 4-(1H-indol-3-yl)butanedithioate (PubChem CID 58171051) has the molecular formula C21H23NOS2 and a molecular weight of 369.56 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)ethyl 4-(1H-indol-3-yl)butanedithioate.

Molecular Properties

Compound Name2-(3-methoxyphenyl)ethyl 4-(1H-indol-3-yl)butanedithioate
PubChem CID58171051
Molecular FormulaC21H23NOS2
Molecular Weight369.56 g/mol
Exact Mass369.12
IUPAC Name2-(3-methoxyphenyl)ethyl 4-(1H-indol-3-yl)butanedithioate
SMILESCOc1cccc(CCSC(=S)CCCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C21H23NOS2/c1-23-18-8-4-6-16(14-18)12-13-25-21(24)11-5-7-17-15-22-20-10-3-2-9-19(17)20/h2-4,6,8-10,14-15,22H,5,7,11-13H2,1H3
InChIKeyKKOXELAODYARSH-UHFFFAOYSA-N
XLogP5.80
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.56
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)ethyl 4-(1H-indol-3-yl)butanedithioate
CID 58171229
3-[2-(3-methoxyphenyl)ethyl]-1H-indole
CID 22038177
3-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4782159
N'-[2-(1H-indol-3-yl)ethyl]-N-[2-(3-methoxyphenyl)ethyl]propanediamide
CID 108948641
2-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 126477720
5-(1H-indol-3-yl)-1-phenylpentane-2-thione
CID 58171080
N-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methoxyphenyl)ethylamino]acetamide
CID 109000852
1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111753307
4-(1H-indol-3-yl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]butanamide
CID 19410084
4-N-[2-(1H-indol-3-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861587
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895241
3-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]propanethioamide
CID 89150467

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)ethyl 4-(1H-indol-3-yl)butanedithioate?
The IUPAC name of 2-(3-methoxyphenyl)ethyl 4-(1H-indol-3-yl)butanedithioate (CID 58171051) is 2-(3-methoxyphenyl)ethyl 4-(1H-indol-3-yl)butanedithioate.
What is the SMILES notation for 2-(3-methoxyphenyl)ethyl 4-(1H-indol-3-yl)butanedithioate?
The canonical SMILES for 2-(3-methoxyphenyl)ethyl 4-(1H-indol-3-yl)butanedithioate is COc1cccc(CCSC(=S)CCCc2c[nH]c3ccccc23)c1.
What is the InChIKey of 2-(3-methoxyphenyl)ethyl 4-(1H-indol-3-yl)butanedithioate?
The InChIKey is KKOXELAODYARSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NOS2/c1-23-18-8-4-6-16(14-18)12-13-25-21(24)11-5-7-17-15-22-20-10-3-2-9-19(17)20/h2-4,6,8-10,14-15,22H,5,7,11-13H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)ethyl 4-(1H-indol-3-yl)butanedithioate?
2-(3-methoxyphenyl)ethyl 4-(1H-indol-3-yl)butanedithioate has a molecular weight of 369.56 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)ethyl 4-(1H-indol-3-yl)butanedithioate is sourced from PubChem (CID 58171051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).