ethyl 5-[2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-1,2-dimethylindole-3-carboxylate

C20H20BrN3O4S — CID 6878396

IUPACethyl 5-[2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OCC(=O)N/N=C/c3cc(Br)cs3)cc12
InChIInChI=1S/C20H20BrN3O4S/c1-4-27-20(26)19-12(2)24(3)17-6-5-14(8-16(17)19)28-10-18(25)23-22-9-15-7-13(21)11-29-15/h5-9,11H,4,10H2,1-3H3,(H,23,25)/b22-9+
InChIKeyYCLVTGORFGULHM-LSFURLLWSA-N
MW478.37 g/mol
LogP4.02
Rot. Bonds7

About ethyl 5-[2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-1,2-dimethylindole-3-carboxylate

ethyl 5-[2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-1,2-dimethylindole-3-carboxylate (PubChem CID 6878396) has the molecular formula C20H20BrN3O4S and a molecular weight of 478.37 g/mol. Its IUPAC name is ethyl 5-[2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-1,2-dimethylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-1,2-dimethylindole-3-carboxylate
PubChem CID6878396
Molecular FormulaC20H20BrN3O4S
Molecular Weight478.37 g/mol
Exact Mass477.04
IUPAC Nameethyl 5-[2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OCC(=O)N/N=C/c3cc(Br)cs3)cc12
InChIInChI=1S/C20H20BrN3O4S/c1-4-27-20(26)19-12(2)24(3)17-6-5-14(8-16(17)19)28-10-18(25)23-22-9-15-7-13(21)11-29-15/h5-9,11H,4,10H2,1-3H3,(H,23,25)/b22-9+
InChIKeyYCLVTGORFGULHM-LSFURLLWSA-N
XLogP4.02
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-[2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-1,2-dimethylindole-3-carboxylate 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

ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate
CID 1319681
ethyl 1,2-dimethyl-5-(methylcarbamoyloxy)indole-3-carboxylate
CID 792346
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 7728221
ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 41011431
ethyl 5-(2-ethoxy-2-oxoethoxy)-1-(4-ethoxyphenyl)-2-methylindole-3-carboxylate
CID 1038232
2-(2-bromo-4-chlorophenoxy)-N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]acetamide
CID 6091566
ethyl 5-[2-[(2,5-dimethylpyrrol-1-yl)amino]-2-oxoethoxy]-1-(2-hydroxyethyl)-2-methylindole-3-carboxylate
CID 125113663
N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(2-phenylphenoxy)acetamide
CID 42995414
2-(3-bromophenoxy)-N-[(Z)-(1,5-dimethylpyrrol-2-yl)methylideneamino]acetamide
CID 50855525
2-(4-bromo-2,6-dimethylphenoxy)-N-[(1,2-dimethylindol-3-yl)methylideneamino]acetamide
CID 1216078
2-(4-ethylphenoxy)-N-[(Z)-(4-nitrothiophen-2-yl)methylideneamino]acetamide
CID 6267681
ethyl 5-[(2S)-3-anilino-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 1091088

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-1,2-dimethylindole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-1,2-dimethylindole-3-carboxylate (CID 6878396) is ethyl 5-[2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-1,2-dimethylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-1,2-dimethylindole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-1,2-dimethylindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2ccc(OCC(=O)N/N=C/c3cc(Br)cs3)cc12.
What is the InChIKey of ethyl 5-[2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-1,2-dimethylindole-3-carboxylate?
The InChIKey is YCLVTGORFGULHM-LSFURLLWSA-N. The full InChI is InChI=1S/C20H20BrN3O4S/c1-4-27-20(26)19-12(2)24(3)17-6-5-14(8-16(17)19)28-10-18(25)23-22-9-15-7-13(21)11-29-15/h5-9,11H,4,10H2,1-3H3,(H,23,25)/b22-9+.
What are the key properties of ethyl 5-[2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-1,2-dimethylindole-3-carboxylate?
ethyl 5-[2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-1,2-dimethylindole-3-carboxylate has a molecular weight of 478.37 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]-1,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 6878396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).