ethyl 2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)acetate

C19H19BrN2O2 — CID 11581826

IUPACethyl 2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)acetate
SMILESCCOC(=O)C(NCc1ccccc1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H19BrN2O2/c1-2-24-19(23)18(22-11-13-6-4-3-5-7-13)16-12-21-17-9-8-14(20)10-15(16)17/h3-10,12,18,21-22H,2,11H2,1H3
InChIKeyLOWPJRVLKSPIEG-UHFFFAOYSA-N
MW387.28 g/mol
LogP4.32
Rot. Bonds6

About ethyl 2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)acetate

ethyl 2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)acetate (PubChem CID 11581826) has the molecular formula C19H19BrN2O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is ethyl 2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)acetate
PubChem CID11581826
Molecular FormulaC19H19BrN2O2
Molecular Weight387.28 g/mol
Exact Mass386.06
IUPAC Nameethyl 2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)acetate
SMILESCCOC(=O)C(NCc1ccccc1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H19BrN2O2/c1-2-24-19(23)18(22-11-13-6-4-3-5-7-13)16-12-21-17-9-8-14(20)10-15(16)17/h3-10,12,18,21-22H,2,11H2,1H3
InChIKeyLOWPJRVLKSPIEG-UHFFFAOYSA-N
XLogP4.32
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl indole-3-acetate
CID 74706
Ethyl 1H-indole-3-acetate
CID 13067
5-Bromo-3-indoleacetic acid
CID 96734
5-Bromo-DL-tryptophan
CID 96735
5-Bromo-L-tryptophan
CID 644329
TRPM8 antagonist 2
CID 57055437
methyl 2-[3-(1H-indol-3-yl)propanoylamino]-3-phenylpropanoate
CID 3254635
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1H-indol-3-yl)acetate
CID 4801773
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 16274717
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 16279015
(1H-Indol-3-yl)-acetic acid 2-(2-1H-indol-3-yl-acetoxy)-ethyl ester
CID 582695
(S)-2-Benzoylamino-3-(1H-indol-3-yl)-propionic acid ethyl ester
CID 9927733

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)acetate?
The IUPAC name of ethyl 2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)acetate (CID 11581826) is ethyl 2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)acetate?
The canonical SMILES for ethyl 2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)acetate is CCOC(=O)C(NCc1ccccc1)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of ethyl 2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)acetate?
The InChIKey is LOWPJRVLKSPIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2/c1-2-24-19(23)18(22-11-13-6-4-3-5-7-13)16-12-21-17-9-8-14(20)10-15(16)17/h3-10,12,18,21-22H,2,11H2,1H3.
What are the key properties of ethyl 2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)acetate?
ethyl 2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)acetate has a molecular weight of 387.28 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)acetate is sourced from PubChem (CID 11581826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).