ethyl 2-[[2-(5-fluoro-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate

C21H21FN2O3 — CID 113210009

IUPACethyl 2-[[2-(5-fluoro-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)(C)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C21H21FN2O3/c1-4-27-19(25)14-7-5-6-8-18(14)24-20(26)21(2,3)16-12-23-17-10-9-13(22)11-15(16)17/h5-12,23H,4H2,1-3H3,(H,24,26)
InChIKeyGBIKIBHSWRYVSL-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.40
Rot. Bonds5

About ethyl 2-[[2-(5-fluoro-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate

ethyl 2-[[2-(5-fluoro-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate (PubChem CID 113210009) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is ethyl 2-[[2-(5-fluoro-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(5-fluoro-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate
PubChem CID113210009
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Nameethyl 2-[[2-(5-fluoro-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)(C)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C21H21FN2O3/c1-4-27-19(25)14-7-5-6-8-18(14)24-20(26)21(2,3)16-12-23-17-10-9-13(22)11-15(16)17/h5-12,23H,4H2,1-3H3,(H,24,26)
InChIKeyGBIKIBHSWRYVSL-UHFFFAOYSA-N
XLogP4.40
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[2-(5-fluoro-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate
CID 113209989
N-(2-ethylphenyl)-2-(5-fluoro-1H-indol-3-yl)-2-methylpropanamide
CID 113209959
methyl 2-[[2-(5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate
CID 113210255
2-(6-fluoro-1H-indol-3-yl)-N-(2-fluorophenyl)-2-methylpropanamide
CID 113210383
N-(3-acetamidophenyl)-2-(5-fluoro-1H-indol-3-yl)-2-methylpropanamide
CID 113209987
2-(5-fluoro-1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 113209917
ethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108962647
ethyl 2-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]benzoate
CID 113208895
ethyl 2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate
CID 110428322
2-(5-fluoro-1H-indol-3-yl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 113209901
2-(6-fluoro-1H-indol-3-yl)-2-methyl-N-phenylpropanamide
CID 113210367
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate
CID 724690

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5-fluoro-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(5-fluoro-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate (CID 113210009) is ethyl 2-[[2-(5-fluoro-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(5-fluoro-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(5-fluoro-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(C)(C)c1c[nH]c2ccc(F)cc12.
What is the InChIKey of ethyl 2-[[2-(5-fluoro-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate?
The InChIKey is GBIKIBHSWRYVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-4-27-19(25)14-7-5-6-8-18(14)24-20(26)21(2,3)16-12-23-17-10-9-13(22)11-15(16)17/h5-12,23H,4H2,1-3H3,(H,24,26).
What are the key properties of ethyl 2-[[2-(5-fluoro-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate?
ethyl 2-[[2-(5-fluoro-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate has a molecular weight of 368.41 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5-fluoro-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate is sourced from PubChem (CID 113210009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).