[(E)-[1-(1,2-dimethyl-5-methylsulfanylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate

C22H24N2O2S — CID 126609672

IUPAC[(E)-[1-(1,2-dimethyl-5-methylsulfanylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate
SMILESCSc1ccc2c(c1)c(/C(Cc1ccccc1C)=N/OC(C)=O)c(C)n2C
InChIInChI=1S/C22H24N2O2S/c1-14-8-6-7-9-17(14)12-20(23-26-16(3)25)22-15(2)24(4)21-11-10-18(27-5)13-19(21)22/h6-11,13H,12H2,1-5H3/b23-20+
InChIKeyFKHXSVMRHXGKEG-BSYVCWPDSA-N
MW380.51 g/mol
LogP5.03
Rot. Bonds5

About [(E)-[1-(1,2-dimethyl-5-methylsulfanylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate

[(E)-[1-(1,2-dimethyl-5-methylsulfanylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate (PubChem CID 126609672) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is [(E)-[1-(1,2-dimethyl-5-methylsulfanylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-(1,2-dimethyl-5-methylsulfanylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate
PubChem CID126609672
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name[(E)-[1-(1,2-dimethyl-5-methylsulfanylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate
SMILESCSc1ccc2c(c1)c(/C(Cc1ccccc1C)=N/OC(C)=O)c(C)n2C
InChIInChI=1S/C22H24N2O2S/c1-14-8-6-7-9-17(14)12-20(23-26-16(3)25)22-15(2)24(4)21-11-10-18(27-5)13-19(21)22/h6-11,13H,12H2,1-5H3/b23-20+
InChIKeyFKHXSVMRHXGKEG-BSYVCWPDSA-N
XLogP5.03
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[1-(1,2-dimethyl-5-methylsulfanylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate 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

[1-(4-methylsulfanylphenyl)butylideneamino] acetate
CID 87133391
[(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate
CID 172919631
[(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate
CID 126609611
[(E)-[2-(2-methylphenyl)-1-[1-(2-nitrophenyl)indol-3-yl]ethylidene]amino] propanoate
CID 126609875
[(E)-[1-(1,5-dimethylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(3-methylbenzo[e]indol-1-yl)-2-phenylethylidene]amino] acetate;[(E)-[1-(1-methylbenzo[g]indol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] 2-phenylacetate
CID 172961278
[(E)-[1-(1-benzylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate
CID 126609755
[(E)-1-[9-ethyl-6-[(2-methylphenyl)methyl]carbazol-3-yl]ethylideneamino] acetate
CID 87235577
(3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate
CID 86672895
[(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate;[(E)-[1-[1-(4-fluorophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate
CID 172984942
1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone
CID 3429472
[(Z)-1-(2-methylphenyl)ethylideneamino] acetate
CID 118122967
[(2-bromo-1-phenylethylidene)amino] acetate
CID 86233217

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(1,2-dimethyl-5-methylsulfanylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate?
The IUPAC name of [(E)-[1-(1,2-dimethyl-5-methylsulfanylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate (CID 126609672) is [(E)-[1-(1,2-dimethyl-5-methylsulfanylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-(1,2-dimethyl-5-methylsulfanylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate?
The canonical SMILES for [(E)-[1-(1,2-dimethyl-5-methylsulfanylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate is CSc1ccc2c(c1)c(/C(Cc1ccccc1C)=N/OC(C)=O)c(C)n2C.
What is the InChIKey of [(E)-[1-(1,2-dimethyl-5-methylsulfanylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate?
The InChIKey is FKHXSVMRHXGKEG-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-14-8-6-7-9-17(14)12-20(23-26-16(3)25)22-15(2)24(4)21-11-10-18(27-5)13-19(21)22/h6-11,13H,12H2,1-5H3/b23-20+.
What are the key properties of [(E)-[1-(1,2-dimethyl-5-methylsulfanylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate?
[(E)-[1-(1,2-dimethyl-5-methylsulfanylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate has a molecular weight of 380.51 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(1,2-dimethyl-5-methylsulfanylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate is sourced from PubChem (CID 126609672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).