[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

C21H21BrN2O3 — CID 55304114

IUPAC[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESCN(Cc1ccccc1Br)C(=O)COC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C21H21BrN2O3/c1-24(13-16-6-2-4-8-18(16)22)20(25)14-27-21(26)11-10-15-12-23-19-9-5-3-7-17(15)19/h2-9,12,23H,10-11,13-14H2,1H3
InChIKeyIJDPGMRBSGJOON-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.06
Rot. Bonds7

About [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (PubChem CID 55304114) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
PubChem CID55304114
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESCN(Cc1ccccc1Br)C(=O)COC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C21H21BrN2O3/c1-24(13-16-6-2-4-8-18(16)22)20(25)14-27-21(26)11-10-15-12-23-19-9-5-3-7-17(15)19/h2-9,12,23H,10-11,13-14H2,1H3
InChIKeyIJDPGMRBSGJOON-UHFFFAOYSA-N
XLogP4.06
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659253
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(1H-indol-3-yl)propanoate
CID 7169495
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 9016493
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 16525603
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169394
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
[2-(3-bromophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2362813
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2497114
N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 70209057
[2-(4-fluorophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2146219
N-carbamoyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 123961243
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2577795

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (CID 55304114) is [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is CN(Cc1ccccc1Br)C(=O)COC(=O)CCc1c[nH]c2ccccc12.
What is the InChIKey of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is IJDPGMRBSGJOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-24(13-16-6-2-4-8-18(16)22)20(25)14-27-21(26)11-10-15-12-23-19-9-5-3-7-17(15)19/h2-9,12,23H,10-11,13-14H2,1H3.
What are the key properties of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 429.31 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 55304114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).