[2-(2,6-diethylanilino)-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate

C21H21BrN2O3 — CID 55443135

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H21BrN2O3/c1-3-13-6-5-7-14(4-2)20(13)24-19(25)12-27-21(26)17-11-23-18-9-8-15(22)10-16(17)18/h5-11,23H,3-4,12H2,1-2H3,(H,24,25)
InChIKeyZAKJPPIQJUDHGO-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.85
Rot. Bonds6

About [2-(2,6-diethylanilino)-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate

[2-(2,6-diethylanilino)-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate (PubChem CID 55443135) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate
PubChem CID55443135
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H21BrN2O3/c1-3-13-6-5-7-14(4-2)20(13)24-19(25)12-27-21(26)17-11-23-18-9-8-15(22)10-16(17)18/h5-11,23H,3-4,12H2,1-2H3,(H,24,25)
InChIKeyZAKJPPIQJUDHGO-UHFFFAOYSA-N
XLogP4.85
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(2,6-diethylanilino)-2-oxoethyl] 5-bromo-1H-indole-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

[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate
CID 55480664
[2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 7747216
N-(2,6-diethylphenyl)-2-(5-methoxy-1H-indol-3-yl)-2-oxoacetamide
CID 113208457
(2-oxo-2-piperidin-1-ylethyl) 5-bromo-1H-indole-3-carboxylate
CID 55443248
[2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149336
5-bromo-1H-indole-3-carbohydrazide
CID 156904296
[2-(2,6-diethylanilino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7441971
[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7518443
[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7518426
[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492892
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
[2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 4139968

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate (CID 55443135) is [2-(2,6-diethylanilino)-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate is CCc1cccc(CC)c1NC(=O)COC(=O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate?
The InChIKey is ZAKJPPIQJUDHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-3-13-6-5-7-14(4-2)20(13)24-19(25)12-27-21(26)17-11-23-18-9-8-15(22)10-16(17)18/h5-11,23H,3-4,12H2,1-2H3,(H,24,25).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate?
[2-(2,6-diethylanilino)-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate has a molecular weight of 429.31 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 5-bromo-1H-indole-3-carboxylate is sourced from PubChem (CID 55443135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).