[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate

C20H20BrNO3 — CID 9010009

IUPAC[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc2c(c1)CCC2)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO3/c1-13(14-7-9-18(21)10-8-14)22-19(23)12-25-20(24)17-6-5-15-3-2-4-16(15)11-17/h5-11,13H,2-4,12H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyJVUIXOWVYJGEJG-CYBMUJFWSA-N
MW402.29 g/mol
LogP3.97
Rot. Bonds5

About [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate

[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 9010009) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
PubChem CID9010009
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc2c(c1)CCC2)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO3/c1-13(14-7-9-18(21)10-8-14)22-19(23)12-25-20(24)17-6-5-15-3-2-4-16(15)11-17/h5-11,13H,2-4,12H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyJVUIXOWVYJGEJG-CYBMUJFWSA-N
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-(hydroxymethyl)benzoate
CID 18197044
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 4-formylbenzoate
CID 8867330
2-(4-bromophenoxy)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133190690
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] quinoxaline-6-carboxylate
CID 8953625
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 18196903
4-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide
CID 133191869
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 55366958
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391734
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 8532592
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8529565
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate
CID 46821270

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate (CID 9010009) is [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate is C[C@@H](NC(=O)COC(=O)c1ccc2c(c1)CCC2)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is JVUIXOWVYJGEJG-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-13(14-7-9-18(21)10-8-14)22-19(23)12-25-20(24)17-6-5-15-3-2-4-16(15)11-17/h5-11,13H,2-4,12H2,1H3,(H,22,23)/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate?
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 402.29 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 9010009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).