diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate

C34H36F6N2O8 — CID 139091820

IUPACdiethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](c1c[nH]c2ccccc12)C(F)(F)F.CCOC(=O)C(C(=O)OCC)[C@H](c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/2C17H18F3NO4/c2*1-3-24-15(22)13(16(23)25-4-2)14(17(18,19)20)11-9-21-12-8-6-5-7-10(11)12/h2*5-9,13-14,21H,3-4H2,1-2H3/t2*14-/m00/s1
InChIKeyXWTMZTLIJHOARA-DXZWIFNPSA-N
MW714.66 g/mol
LogP7.11
Rot. Bonds12

About diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate

diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate (PubChem CID 139091820) has the molecular formula C34H36F6N2O8 and a molecular weight of 714.66 g/mol. Its IUPAC name is diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
PubChem CID139091820
Molecular FormulaC34H36F6N2O8
Molecular Weight714.66 g/mol
Exact Mass714.24
IUPAC Namediethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](c1c[nH]c2ccccc12)C(F)(F)F.CCOC(=O)C(C(=O)OCC)[C@H](c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/2C17H18F3NO4/c2*1-3-24-15(22)13(16(23)25-4-2)14(17(18,19)20)11-9-21-12-8-6-5-7-10(11)12/h2*5-9,13-14,21H,3-4H2,1-2H3/t2*14-/m00/s1
InChIKeyXWTMZTLIJHOARA-DXZWIFNPSA-N
XLogP7.11
TPSA136.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.66
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(1h-indol-3-yl)butanoate
CID 292652
Methyl 3-(1H-indol-3-yl)propanoate
CID 21711
[3-(trifluoromethyl)phenyl]methyl 3-(1H-indol-3-yl)propanoate
CID 3955070
(1H-Indol-3-yl)-acetic acid 2-(2-1H-indol-3-yl-acetoxy)-ethyl ester
CID 582695
Ethyl beta-cyano-1H-indole-3-propanoate
CID 593408
Kahalalide E
CID 10605528
L-Tryptophan, ethyl ester
CID 81996
1,3-Diethyl 2-(acetylamino)-2-(1H-indol-3-ylmethyl)propanedioate
CID 95661
4,4,4-Trifluoro-3-(1H-indol-3-yl)butanoic acid
CID 607860
[(2S)-2-[[(2R)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-[(4-fluorophenyl)methyl]hex-5-enoate
CID 44201438
[(2R)-2-[[(2R)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-[(4-fluorophenyl)methyl]hex-5-enoate
CID 44201494
4-[2-(1H-Indol-3-yl)-1-methylcarbamoyl-ethylcarbamoyl]-3-{2-[2-(1H-indol-3-yl)-1-methylcarbamoyl-ethylcarbamoyl]-1-methoxycarbonylmethyl-4-methyl-pentyldisulfanyl}-6-methyl-heptanoic acid methyl ester
CID 44352718

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate (CID 139091820) is diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](c1c[nH]c2ccccc12)C(F)(F)F.CCOC(=O)C(C(=O)OCC)[C@H](c1c[nH]c2ccccc12)C(F)(F)F.
What is the InChIKey of diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate?
The InChIKey is XWTMZTLIJHOARA-DXZWIFNPSA-N. The full InChI is InChI=1S/2C17H18F3NO4/c2*1-3-24-15(22)13(16(23)25-4-2)14(17(18,19)20)11-9-21-12-8-6-5-7-10(11)12/h2*5-9,13-14,21H,3-4H2,1-2H3/t2*14-/m00/s1.
What are the key properties of diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate?
diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate has a molecular weight of 714.66 g/mol, XLogP of 7.11, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate is sourced from PubChem (CID 139091820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).