[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione

C22H23BrN2O2S — CID 46499972

IUPAC[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione
SMILESCc1ccccc1OCCn1cc(C(=S)N2CCOCC2)c2cc(Br)ccc21
InChIInChI=1S/C22H23BrN2O2S/c1-16-4-2-3-5-21(16)27-13-10-25-15-19(18-14-17(23)6-7-20(18)25)22(28)24-8-11-26-12-9-24/h2-7,14-15H,8-13H2,1H3
InChIKeyUEIOAJIREKSMOH-UHFFFAOYSA-N
MW459.41 g/mol
LogP4.80
Rot. Bonds5

About [5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione

[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione (PubChem CID 46499972) has the molecular formula C22H23BrN2O2S and a molecular weight of 459.41 g/mol. Its IUPAC name is [5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione.

Molecular Properties

Compound Name[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione
PubChem CID46499972
Molecular FormulaC22H23BrN2O2S
Molecular Weight459.41 g/mol
Exact Mass458.07
IUPAC Name[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione
SMILESCc1ccccc1OCCn1cc(C(=S)N2CCOCC2)c2cc(Br)ccc21
InChIInChI=1S/C22H23BrN2O2S/c1-16-4-2-3-5-21(16)27-13-10-25-15-19(18-14-17(23)6-7-20(18)25)22(28)24-8-11-26-12-9-24/h2-7,14-15H,8-13H2,1H3
InChIKeyUEIOAJIREKSMOH-UHFFFAOYSA-N
XLogP4.80
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione
CID 126201911
[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione
CID 50895894
(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714290
2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione
CID 126137734
[1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione
CID 1324805
[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione
CID 1281079
ethane;4-[2-(2-methylphenoxy)ethyl]morpholine
CID 144752549
(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126141970
1-[2-(2-methoxyphenoxy)ethyl]-5-methylindole-3-carboxylic acid
CID 25109967
N'-[2-(2-methylphenoxy)ethyl]morpholine-4-carboximidamide
CID 111076297
(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126129798
2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one
CID 4320218

Frequently Asked Questions

What is the IUPAC name of [5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione?
The IUPAC name of [5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione (CID 46499972) is [5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione.
What is the SMILES notation for [5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione?
The canonical SMILES for [5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione is Cc1ccccc1OCCn1cc(C(=S)N2CCOCC2)c2cc(Br)ccc21.
What is the InChIKey of [5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione?
The InChIKey is UEIOAJIREKSMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O2S/c1-16-4-2-3-5-21(16)27-13-10-25-15-19(18-14-17(23)6-7-20(18)25)22(28)24-8-11-26-12-9-24/h2-7,14-15H,8-13H2,1H3.
What are the key properties of [5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione?
[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione has a molecular weight of 459.41 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione is sourced from PubChem (CID 46499972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).