methyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate

C21H20BrFN2O3 — CID 53306241

IUPACmethyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccc(F)cc1)C(=O)CBr
InChIInChI=1S/C21H20BrFN2O3/c1-28-21(27)19(10-15-12-24-18-5-3-2-4-17(15)18)25(20(26)11-22)13-14-6-8-16(23)9-7-14/h2-9,12,19,24H,10-11,13H2,1H3/t19-/m0/s1
InChIKeyQCKUZBSELWOULE-IBGZPJMESA-N
MW447.30 g/mol
LogP3.81
Rot. Bonds7

About methyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 53306241) has the molecular formula C21H20BrFN2O3 and a molecular weight of 447.30 g/mol. Its IUPAC name is methyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID53306241
Molecular FormulaC21H20BrFN2O3
Molecular Weight447.30 g/mol
Exact Mass446.06
IUPAC Namemethyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccc(F)cc1)C(=O)CBr
InChIInChI=1S/C21H20BrFN2O3/c1-28-21(27)19(10-15-12-24-18-5-3-2-4-17(15)18)25(20(26)11-22)13-14-6-8-16(23)9-7-14/h2-9,12,19,24H,10-11,13H2,1H3/t19-/m0/s1
InChIKeyQCKUZBSELWOULE-IBGZPJMESA-N
XLogP3.81
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 11474608
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate
CID 102183904
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate
CID 58170676
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]propanoate
CID 8595506
(4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate
CID 162518776
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
N-[1-amino-4-bromo-2-(1H-indol-3-ylmethyl)-3-oxobutyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 54347115

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate (CID 53306241) is methyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccc(F)cc1)C(=O)CBr.
What is the InChIKey of methyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is QCKUZBSELWOULE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20BrFN2O3/c1-28-21(27)19(10-15-12-24-18-5-3-2-4-17(15)18)25(20(26)11-22)13-14-6-8-16(23)9-7-14/h2-9,12,19,24H,10-11,13H2,1H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 447.30 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 53306241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).