dimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate

C21H19F3N2O4 — CID 122214280

IUPACdimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCOC(=O)C(N)(C(=O)OC)[C@@H](c1ccc(C(F)(F)F)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H19F3N2O4/c1-29-18(27)20(25,19(28)30-2)17(12-7-9-13(10-8-12)21(22,23)24)15-11-26-16-6-4-3-5-14(15)16/h3-11,17,26H,25H2,1-2H3/t17-/m0/s1
InChIKeyIWFAEKSHUVYXNP-KRWDZBQOSA-N
MW420.39 g/mol
LogP3.36
Rot. Bonds5

About dimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate

dimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate (PubChem CID 122214280) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is dimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate
PubChem CID122214280
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Namedimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCOC(=O)C(N)(C(=O)OC)[C@@H](c1ccc(C(F)(F)F)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H19F3N2O4/c1-29-18(27)20(25,19(28)30-2)17(12-7-9-13(10-8-12)21(22,23)24)15-11-26-16-6-4-3-5-14(15)16/h3-11,17,26H,25H2,1-2H3/t17-/m0/s1
InChIKeyIWFAEKSHUVYXNP-KRWDZBQOSA-N
XLogP3.36
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1H-indole;hydrochloride
CID 175089456
methyl 2-(1H-indol-3-yl)-2-methoxyacetate
CID 13133991
methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate
CID 10599619
ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate
CID 171245503
diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
CID 40525406
methyl 3-amino-2-(1H-indol-3-yl)propanoate
CID 11470824
ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 14894595
(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid
CID 2324682
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960233

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The IUPAC name of dimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate (CID 122214280) is dimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate is COC(=O)C(N)(C(=O)OC)[C@@H](c1ccc(C(F)(F)F)cc1)c1c[nH]c2ccccc12.
What is the InChIKey of dimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The InChIKey is IWFAEKSHUVYXNP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-29-18(27)20(25,19(28)30-2)17(12-7-9-13(10-8-12)21(22,23)24)15-11-26-16-6-4-3-5-14(15)16/h3-11,17,26H,25H2,1-2H3/t17-/m0/s1.
What are the key properties of dimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
dimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate has a molecular weight of 420.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 122214280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).