[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione

C22H22N2O4S — CID 50895894

IUPAC[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione
SMILESS=C(c1cn(CCOc2ccc3c(c2)OCO3)c2ccccc12)N1CCOCC1
InChIInChI=1S/C22H22N2O4S/c29-22(23-7-10-25-11-8-23)18-14-24(19-4-2-1-3-17(18)19)9-12-26-16-5-6-20-21(13-16)28-15-27-20/h1-6,13-14H,7-12,15H2
InChIKeyHEYJLYTUBJDIHG-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.46
Rot. Bonds5

About [1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione

[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione (PubChem CID 50895894) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione.

Molecular Properties

Compound Name[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione
PubChem CID50895894
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione
SMILESS=C(c1cn(CCOc2ccc3c(c2)OCO3)c2ccccc12)N1CCOCC1
InChIInChI=1S/C22H22N2O4S/c29-22(23-7-10-25-11-8-23)18-14-24(19-4-2-1-3-17(18)19)9-12-26-16-5-6-20-21(13-16)28-15-27-20/h1-6,13-14H,7-12,15H2
InChIKeyHEYJLYTUBJDIHG-UHFFFAOYSA-N
XLogP3.46
TPSA45.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione
CID 1324805
[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione
CID 46499972
8-oxo-5-(2-phenoxyethyl)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 155609725
(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126135160
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindole-3-carbaldehyde
CID 988460
3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione
CID 126201911
2-(1,3-benzodioxol-5-yloxy)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 17310325
(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126146372
3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one
CID 60593195
1-[1-(2-phenoxyethyl)indol-3-yl]propan-1-one
CID 955267
5-but-3-enoxy-1,3-benzodioxole
CID 10511936
5-(2-phenylsulfanylethoxy)-1,3-benzodioxole
CID 79404002

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione?
The IUPAC name of [1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione (CID 50895894) is [1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione.
What is the SMILES notation for [1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione?
The canonical SMILES for [1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione is S=C(c1cn(CCOc2ccc3c(c2)OCO3)c2ccccc12)N1CCOCC1.
What is the InChIKey of [1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione?
The InChIKey is HEYJLYTUBJDIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c29-22(23-7-10-25-11-8-23)18-14-24(19-4-2-1-3-17(18)19)9-12-26-16-5-6-20-21(13-16)28-15-27-20/h1-6,13-14H,7-12,15H2.
What are the key properties of [1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione?
[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione has a molecular weight of 410.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione is sourced from PubChem (CID 50895894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).