Se-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate

C21H17ClN2O3Se — CID 171342260

IUPACSe-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate
SMILESCOc1ccc2c(c1)c(CC(=O)[Se]CC#N)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O3Se/c1-13-17(12-20(25)28-10-9-23)18-11-16(27-2)7-8-19(18)24(13)21(26)14-3-5-15(22)6-4-14/h3-8,11H,10,12H2,1-2H3
InChIKeyWHILEXLKSNUWMW-UHFFFAOYSA-N
MW459.79 g/mol
LogP4.02
Rot. Bonds6

About Se-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate

Se-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate (PubChem CID 171342260) has the molecular formula C21H17ClN2O3Se and a molecular weight of 459.79 g/mol. Its IUPAC name is Se-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate.

Molecular Properties

Compound NameSe-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate
PubChem CID171342260
Molecular FormulaC21H17ClN2O3Se
Molecular Weight459.79 g/mol
Exact Mass460.01
IUPAC NameSe-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate
SMILESCOc1ccc2c(c1)c(CC(=O)[Se]CC#N)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O3Se/c1-13-17(12-20(25)28-10-9-23)18-11-16(27-2)7-8-19(18)24(13)21(26)14-3-5-15(22)6-4-14/h3-8,11H,10,12H2,1-2H3
InChIKeyWHILEXLKSNUWMW-UHFFFAOYSA-N
XLogP4.02
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.79
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze Se-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
CID 70587994
azane;bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);platinum(4+);dichloride
CID 86298531
zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate
CID 11848042
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate
CID 134689877
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051
N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]propanehydrazide
CID 2476194
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-methylsulfonylacetamide
CID 12658319
2-(dimethylamino)ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658356
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-chlorophenyl)sulfonylacetamide
CID 166450376
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
CID 66813186

Frequently Asked Questions

What is the IUPAC name of Se-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate?
The IUPAC name of Se-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate (CID 171342260) is Se-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate.
What is the SMILES notation for Se-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate?
The canonical SMILES for Se-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate is COc1ccc2c(c1)c(CC(=O)[Se]CC#N)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of Se-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate?
The InChIKey is WHILEXLKSNUWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3Se/c1-13-17(12-20(25)28-10-9-23)18-11-16(27-2)7-8-19(18)24(13)21(26)14-3-5-15(22)6-4-14/h3-8,11H,10,12H2,1-2H3.
What are the key properties of Se-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate?
Se-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate has a molecular weight of 459.79 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Se-(cyanomethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethaneselenoate is sourced from PubChem (CID 171342260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).