ethyl 2-(5-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate

C20H21BrN2O2 — CID 134971954

IUPACethyl 2-(5-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate
SMILESCCOC(=O)C(N[C@H](C)c1ccccc1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C20H21BrN2O2/c1-3-25-20(24)19(23-13(2)14-7-5-4-6-8-14)17-12-22-18-10-9-15(21)11-16(17)18/h4-13,19,22-23H,3H2,1-2H3/t13-,19?/m1/s1
InChIKeyXUSWWEZIGJWFON-BSOCMFCZSA-N
MW401.30 g/mol
LogP4.89
Rot. Bonds6

About ethyl 2-(5-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate

ethyl 2-(5-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate (PubChem CID 134971954) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is ethyl 2-(5-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate
PubChem CID134971954
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Nameethyl 2-(5-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate
SMILESCCOC(=O)C(N[C@H](C)c1ccccc1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C20H21BrN2O2/c1-3-25-20(24)19(23-13(2)14-7-5-4-6-8-14)17-12-22-18-10-9-15(21)11-16(17)18/h4-13,19,22-23H,3H2,1-2H3/t13-,19?/m1/s1
InChIKeyXUSWWEZIGJWFON-BSOCMFCZSA-N
XLogP4.89
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(5-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate with MolForge

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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-(5-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate?
The IUPAC name of ethyl 2-(5-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate (CID 134971954) is ethyl 2-(5-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate.
What is the SMILES notation for ethyl 2-(5-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate?
The canonical SMILES for ethyl 2-(5-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate is CCOC(=O)C(N[C@H](C)c1ccccc1)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of ethyl 2-(5-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate?
The InChIKey is XUSWWEZIGJWFON-BSOCMFCZSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-3-25-20(24)19(23-13(2)14-7-5-4-6-8-14)17-12-22-18-10-9-15(21)11-16(17)18/h4-13,19,22-23H,3H2,1-2H3/t13-,19?/m1/s1.
What are the key properties of ethyl 2-(5-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate?
ethyl 2-(5-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate has a molecular weight of 401.30 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate is sourced from PubChem (CID 134971954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).