[anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium

C22H26N3O3S+ — CID 23244765

IUPAC[anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1CC/[NH+]=C(/Nc1ccccc1)SC
InChIInChI=1S/C22H25N3O3S/c1-4-28-21(26)20-17(18-14-16(27-2)10-11-19(18)25-20)12-13-23-22(29-3)24-15-8-6-5-7-9-15/h5-11,14,25H,4,12-13H2,1-3H3,(H,23,24)/p+1
InChIKeyNJAULGLTIJTDHK-UHFFFAOYSA-O
MW412.54 g/mol
LogP2.81
Rot. Bonds7

About [anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium

[anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium (PubChem CID 23244765) has the molecular formula C22H26N3O3S+ and a molecular weight of 412.54 g/mol. Its IUPAC name is [anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium.

Molecular Properties

Compound Name[anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium
PubChem CID23244765
Molecular FormulaC22H26N3O3S+
Molecular Weight412.54 g/mol
Exact Mass412.17
IUPAC Name[anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1CC/[NH+]=C(/Nc1ccccc1)SC
InChIInChI=1S/C22H25N3O3S/c1-4-28-21(26)20-17(18-14-16(27-2)10-11-19(18)25-20)12-13-23-22(29-3)24-15-8-6-5-7-9-15/h5-11,14,25H,4,12-13H2,1-3H3,(H,23,24)/p+1
InChIKeyNJAULGLTIJTDHK-UHFFFAOYSA-O
XLogP2.81
TPSA77.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium with MolForge

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Related Compounds

ethyl 3-(2-ethoxy-2-oxoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 10590673
ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 907671
ethyl 3-[(2-hydroxy-2,2-diphenylacetyl)amino]-5-methoxy-1H-indole-2-carboxylate
CID 3731101
ethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate
CID 23244768
ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate
CID 94949097
ethyl 3-(ethoxycarbonylamino)-5-methoxy-1H-indole-2-carboxylate
CID 6615701
ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate
CID 141442402
ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate
CID 53337739
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
[2-[(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 6944330
3-(2-hydroxyethyl)-5-methoxy-N-methyl-1H-indole-2-carboxamide
CID 14020208
ethyl 3-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 86224566

Frequently Asked Questions

What is the IUPAC name of [anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium?
The IUPAC name of [anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium (CID 23244765) is [anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium.
What is the SMILES notation for [anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium?
The canonical SMILES for [anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium is CCOC(=O)c1[nH]c2ccc(OC)cc2c1CC/[NH+]=C(/Nc1ccccc1)SC.
What is the InChIKey of [anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium?
The InChIKey is NJAULGLTIJTDHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O3S/c1-4-28-21(26)20-17(18-14-16(27-2)10-11-19(18)25-20)12-13-23-22(29-3)24-15-8-6-5-7-9-15/h5-11,14,25H,4,12-13H2,1-3H3,(H,23,24)/p+1.
What are the key properties of [anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium?
[anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium has a molecular weight of 412.54 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [anilino(methylsulfanyl)methylidene]-[2-(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)ethyl]azanium is sourced from PubChem (CID 23244765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).