[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] morpholine-4-carbodithioate

C16H18N2O2S2 — CID 942297

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] morpholine-4-carbodithioate
SMILESCc1[nH]c2ccccc2c1C(=O)CSC(=S)N1CCOCC1
InChIInChI=1S/C16H18N2O2S2/c1-11-15(12-4-2-3-5-13(12)17-11)14(19)10-22-16(21)18-6-8-20-9-7-18/h2-5,17H,6-10H2,1H3
InChIKeyMIRGZTWRJBCPDP-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.01
Rot. Bonds3

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] morpholine-4-carbodithioate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] morpholine-4-carbodithioate (PubChem CID 942297) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] morpholine-4-carbodithioate
PubChem CID942297
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] morpholine-4-carbodithioate
SMILESCc1[nH]c2ccccc2c1C(=O)CSC(=S)N1CCOCC1
InChIInChI=1S/C16H18N2O2S2/c1-11-15(12-4-2-3-5-13(12)17-11)14(19)10-22-16(21)18-6-8-20-9-7-18/h2-5,17H,6-10H2,1H3
InChIKeyMIRGZTWRJBCPDP-UHFFFAOYSA-N
XLogP3.01
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]indole-3-carboxamide
CID 156010672
1-(1H-Indol-3-yl)-2-morpholin-4-yl-propan-1-one
CID 3768236
2-(2,6-dimethylmorpholin-4-yl)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 3791119
1-(2,6-dimethyl-1H-indol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 3847989
1-(2-methyl-1H-indol-3-yl)-2-(4-methylpiperidin-1-yl)ethanone
CID 919704
Anticancer agent 42
CID 163322347
2-(2-methyl-1H-indol-3-yl)-2-oxoethyl 4-methylpiperazine-1-carbodithioate
CID 757696
N-(2-methoxyethyl)-2-oxo-2-(2-phenyl-1H-indol-3-yl)acetamide
CID 5236753
1-(2-methyl-1H-indol-3-yl)-2-morpholin-4-yl-2-oxoethanone
CID 2992400
1-(2,6-dimethyl-1H-indol-3-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone
CID 5159585
Ethanone, 2-(4-methyl-1-piperazinyl)-1-(2-phenyl-1H-indol-3-yl)-
CID 100409
Ketone, 3-indolyl morpholinomethyl
CID 34865

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] morpholine-4-carbodithioate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] morpholine-4-carbodithioate (CID 942297) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] morpholine-4-carbodithioate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] morpholine-4-carbodithioate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] morpholine-4-carbodithioate is Cc1[nH]c2ccccc2c1C(=O)CSC(=S)N1CCOCC1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] morpholine-4-carbodithioate?
The InChIKey is MIRGZTWRJBCPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-11-15(12-4-2-3-5-13(12)17-11)14(19)10-22-16(21)18-6-8-20-9-7-18/h2-5,17H,6-10H2,1H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] morpholine-4-carbodithioate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] morpholine-4-carbodithioate has a molecular weight of 334.47 g/mol, XLogP of 3.01, 3 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] morpholine-4-carbodithioate is sourced from PubChem (CID 942297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).