methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate

C21H21ClN2O3 — CID 11474608

IUPACmethyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C21H21ClN2O3/c1-27-21(26)19(11-16-13-23-18-10-6-5-9-17(16)18)24(20(25)12-22)14-15-7-3-2-4-8-15/h2-10,13,19,23H,11-12,14H2,1H3/t19-/m0/s1
InChIKeyCYNAEIVINUOJIF-IBGZPJMESA-N
MW384.86 g/mol
LogP3.52
Rot. Bonds7

About methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 11474608) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID11474608
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Namemethyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C21H21ClN2O3/c1-27-21(26)19(11-16-13-23-18-10-6-5-9-17(16)18)24(20(25)12-22)14-15-7-3-2-4-8-15/h2-10,13,19,23H,11-12,14H2,1H3/t19-/m0/s1
InChIKeyCYNAEIVINUOJIF-IBGZPJMESA-N
XLogP3.52
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.52
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-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate
CID 53306241
methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate
CID 10063590
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
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
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594
methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate
CID 58170676
ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate
CID 66881182

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate (CID 11474608) is methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)C(=O)CCl.
What is the InChIKey of methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is CYNAEIVINUOJIF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-27-21(26)19(11-16-13-23-18-10-6-5-9-17(16)18)24(20(25)12-22)14-15-7-3-2-4-8-15/h2-10,13,19,23H,11-12,14H2,1H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 384.86 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 11474608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).