diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate

C23H25NO5 — CID 102108904

IUPACdiethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C23H25NO5/c1-4-28-22(25)21(23(26)29-5-2)20(15-10-12-16(27-3)13-11-15)18-14-24-19-9-7-6-8-17(18)19/h6-14,20-21,24H,4-5H2,1-3H3
InChIKeySMUZMLYFRLNLFB-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.05
Rot. Bonds8

About diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate

diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate (PubChem CID 102108904) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
PubChem CID102108904
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Namediethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C23H25NO5/c1-4-28-22(25)21(23(26)29-5-2)20(15-10-12-16(27-3)13-11-15)18-14-24-19-9-7-6-8-17(18)19/h6-14,20-21,24H,4-5H2,1-3H3
InChIKeySMUZMLYFRLNLFB-UHFFFAOYSA-N
XLogP4.05
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(S)-1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102476923
1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate
CID 2036724
diethyl 2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 101463414
diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 11153804
3-[bis(4-methoxyphenyl)methyl]-1H-indole
CID 4102319
diethyl 2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]propanedioate
CID 102161933
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]butanamide
CID 31818454
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
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 31216063
N-ethyl-N-[(S)-1H-indol-3-yl-(4-methoxyphenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 35344394
[2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl] 2-ethoxyacetate
CID 9289695

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate (CID 102108904) is diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12.
What is the InChIKey of diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate?
The InChIKey is SMUZMLYFRLNLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-4-28-22(25)21(23(26)29-5-2)20(15-10-12-16(27-3)13-11-15)18-14-24-19-9-7-6-8-17(18)19/h6-14,20-21,24H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate?
diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate has a molecular weight of 395.46 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 102108904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).