2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate

C24H25NO6 — CID 11582604

IUPAC2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](C(=O)OCc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C24H25NO6/c1-3-29-23(27)21(24(28)30-4-2)20(18-14-25-19-13-9-8-12-17(18)19)22(26)31-15-16-10-6-5-7-11-16/h5-14,20-21,25H,3-4,15H2,1-2H3/t20-/m0/s1
InChIKeyGWMZWCKFYMONFA-FQEVSTJZSA-N
MW423.47 g/mol
LogP3.74
Rot. Bonds9

About 2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate

2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate (PubChem CID 11582604) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate
PubChem CID11582604
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](C(=O)OCc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C24H25NO6/c1-3-29-23(27)21(24(28)30-4-2)20(18-14-25-19-13-9-8-12-17(18)19)22(26)31-15-16-10-6-5-7-11-16/h5-14,20-21,25H,3-4,15H2,1-2H3/t20-/m0/s1
InChIKeyGWMZWCKFYMONFA-FQEVSTJZSA-N
XLogP3.74
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate
CID 2036724
benzyl N-[1-(1H-indol-3-yl)pentyl]carbamate
CID 71745840
diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 11153804
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate
CID 134106953
ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747
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
benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
CID 71746013
ethyl 2-(1H-indol-3-yl)-4-oxobutanoate
CID 75252498

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate?
The IUPAC name of 2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate (CID 11582604) is 2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate?
The canonical SMILES for 2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate is CCOC(=O)C(C(=O)OCC)[C@@H](C(=O)OCc1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate?
The InChIKey is GWMZWCKFYMONFA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25NO6/c1-3-29-23(27)21(24(28)30-4-2)20(18-14-25-19-13-9-8-12-17(18)19)22(26)31-15-16-10-6-5-7-11-16/h5-14,20-21,25H,3-4,15H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate?
2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate has a molecular weight of 423.47 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate is sourced from PubChem (CID 11582604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).