ethyl 2-(6-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate

C20H21BrN2O2 — CID 134971955

IUPACethyl 2-(6-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate
SMILESCCOC(=O)C(N[C@H](C)c1ccccc1)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C20H21BrN2O2/c1-3-25-20(24)19(23-13(2)14-7-5-4-6-8-14)17-12-22-18-11-15(21)9-10-16(17)18/h4-13,19,22-23H,3H2,1-2H3/t13-,19?/m1/s1
InChIKeyASVBZYKCMBFKEE-BSOCMFCZSA-N
MW401.30 g/mol
LogP4.89
Rot. Bonds6

About ethyl 2-(6-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate

ethyl 2-(6-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate (PubChem CID 134971955) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is ethyl 2-(6-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate
PubChem CID134971955
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Nameethyl 2-(6-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate
SMILESCCOC(=O)C(N[C@H](C)c1ccccc1)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C20H21BrN2O2/c1-3-25-20(24)19(23-13(2)14-7-5-4-6-8-14)17-12-22-18-11-15(21)9-10-16(17)18/h4-13,19,22-23H,3H2,1-2H3/t13-,19?/m1/s1
InChIKeyASVBZYKCMBFKEE-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-(6-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate with MolForge

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Related Compounds

(2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 101100300
diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate
CID 102161933
ethyl 2-(2,5-dibromoanilino)-2-phenylacetate
CID 106677188
(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid
CID 29112262
(1S)-1-(6-bromo-1H-indol-3-yl)propan-1-amine
CID 82758929
ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate
CID 101344394
1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate
CID 2036724
ethyl (2S)-5-(1H-indol-3-yl)-2-(1-phenylethylamino)pentanoate
CID 57005985
1-(6-bromo-1H-indol-3-yl)-2-(methylamino)ethanol
CID 82277649
4-amino-3-(6-bromo-1H-indol-3-yl)butanoic acid
CID 165476099
ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-4-(2-fluorophenyl)-2-oxobutanoate
CID 53306848
N-ethoxy-3-(1H-indol-3-yl)-3-(3-methylphenyl)propanamide
CID 3537942

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate?
The IUPAC name of ethyl 2-(6-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate (CID 134971955) is ethyl 2-(6-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate.
What is the SMILES notation for ethyl 2-(6-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate?
The canonical SMILES for ethyl 2-(6-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate is CCOC(=O)C(N[C@H](C)c1ccccc1)c1c[nH]c2cc(Br)ccc12.
What is the InChIKey of ethyl 2-(6-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate?
The InChIKey is ASVBZYKCMBFKEE-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)17-12-22-18-11-15(21)9-10-16(17)18/h4-13,19,22-23H,3H2,1-2H3/t13-,19?/m1/s1.
What are the key properties of ethyl 2-(6-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate?
ethyl 2-(6-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-(6-bromo-1H-indol-3-yl)-2-[[(1R)-1-phenylethyl]amino]acetate is sourced from PubChem (CID 134971955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).