diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate

C22H22ClNO4 — CID 11153804

IUPACdiethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C22H22ClNO4/c1-3-27-21(25)20(22(26)28-4-2)19(15-10-5-7-11-17(15)23)16-13-24-18-12-8-6-9-14(16)18/h5-13,19-20,24H,3-4H2,1-2H3/t19-/m0/s1
InChIKeyOLLTVBOJEFFHDE-IBGZPJMESA-N
MW399.87 g/mol
LogP4.70
Rot. Bonds7

About diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate

diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate (PubChem CID 11153804) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
PubChem CID11153804
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Namediethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C22H22ClNO4/c1-3-27-21(25)20(22(26)28-4-2)19(15-10-5-7-11-17(15)23)16-13-24-18-12-8-6-9-14(16)18/h5-13,19-20,24H,3-4H2,1-2H3/t19-/m0/s1
InChIKeyOLLTVBOJEFFHDE-IBGZPJMESA-N
XLogP4.70
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 101463414
1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate
CID 2036724
diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102108904
diethyl 2-[(S)-1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102476923
diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate
CID 102161933
ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
CID 40525406
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
ethyl 4-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 42911057
2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate
CID 11582604
ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747
triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
CID 102417450

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate (CID 11153804) is diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12.
What is the InChIKey of diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate?
The InChIKey is OLLTVBOJEFFHDE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-3-27-21(25)20(22(26)28-4-2)19(15-10-5-7-11-17(15)23)16-13-24-18-12-8-6-9-14(16)18/h5-13,19-20,24H,3-4H2,1-2H3/t19-/m0/s1.
What are the key properties of diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate?
diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate has a molecular weight of 399.87 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate is sourced from PubChem (CID 11153804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).