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

C20H20ClNS2 — CID 58171229

IUPAC2-(3-chlorophenyl)ethyl 4-(1H-indol-3-yl)butanedithioate
SMILESS=C(CCCc1c[nH]c2ccccc12)SCCc1cccc(Cl)c1
InChIInChI=1S/C20H20ClNS2/c21-17-7-3-5-15(13-17)11-12-24-20(23)10-4-6-16-14-22-19-9-2-1-8-18(16)19/h1-3,5,7-9,13-14,22H,4,6,10-12H2
InChIKeySAJGRYXLVZGEIZ-UHFFFAOYSA-N
MW373.97 g/mol
LogP6.45
Rot. Bonds7

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

2-(3-chlorophenyl)ethyl 4-(1H-indol-3-yl)butanedithioate (PubChem CID 58171229) has the molecular formula C20H20ClNS2 and a molecular weight of 373.97 g/mol. Its IUPAC name is 2-(3-chlorophenyl)ethyl 4-(1H-indol-3-yl)butanedithioate.

Molecular Properties

Compound Name2-(3-chlorophenyl)ethyl 4-(1H-indol-3-yl)butanedithioate
PubChem CID58171229
Molecular FormulaC20H20ClNS2
Molecular Weight373.97 g/mol
Exact Mass373.07
IUPAC Name2-(3-chlorophenyl)ethyl 4-(1H-indol-3-yl)butanedithioate
SMILESS=C(CCCc1c[nH]c2ccccc12)SCCc1cccc(Cl)c1
InChIInChI=1S/C20H20ClNS2/c21-17-7-3-5-15(13-17)11-12-24-20(23)10-4-6-16-14-22-19-9-2-1-8-18(16)19/h1-3,5,7-9,13-14,22H,4,6,10-12H2
InChIKeySAJGRYXLVZGEIZ-UHFFFAOYSA-N
XLogP6.45
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.97
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenyl)ethyl 4-(1H-indol-3-yl)butanedithioate
CID 58171051
(3-chlorophenyl)methyl 4-(1H-indol-3-yl)butanoate
CID 7541533
5-(1H-indol-3-yl)-1-phenylpentane-2-thione
CID 58171080
N-(3-chlorophenyl)-4-(1H-indol-3-yl)butanamide
CID 7900117
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 19323530
N-[(4-chlorophenyl)methyl]-4-(1H-indol-3-yl)butanamide
CID 2114507
S-amino 4-(1H-indol-3-yl)butanethioate
CID 87254354
N-(5-chloro-2-hydroxyphenyl)-4-(1H-indol-3-yl)butanamide
CID 55369407
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 9017658
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
N-[2-(4-chlorophenyl)ethyl]-4-(1H-indol-3-yl)butanamide
CID 4796028

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)ethyl 4-(1H-indol-3-yl)butanedithioate?
The IUPAC name of 2-(3-chlorophenyl)ethyl 4-(1H-indol-3-yl)butanedithioate (CID 58171229) is 2-(3-chlorophenyl)ethyl 4-(1H-indol-3-yl)butanedithioate.
What is the SMILES notation for 2-(3-chlorophenyl)ethyl 4-(1H-indol-3-yl)butanedithioate?
The canonical SMILES for 2-(3-chlorophenyl)ethyl 4-(1H-indol-3-yl)butanedithioate is S=C(CCCc1c[nH]c2ccccc12)SCCc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)ethyl 4-(1H-indol-3-yl)butanedithioate?
The InChIKey is SAJGRYXLVZGEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNS2/c21-17-7-3-5-15(13-17)11-12-24-20(23)10-4-6-16-14-22-19-9-2-1-8-18(16)19/h1-3,5,7-9,13-14,22H,4,6,10-12H2.
What are the key properties of 2-(3-chlorophenyl)ethyl 4-(1H-indol-3-yl)butanedithioate?
2-(3-chlorophenyl)ethyl 4-(1H-indol-3-yl)butanedithioate has a molecular weight of 373.97 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)ethyl 4-(1H-indol-3-yl)butanedithioate is sourced from PubChem (CID 58171229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).