diethyl 2-[2-(2-bromophenyl)-1-(1H-indol-3-yl)ethyl]propanedioate

C23H24BrNO4 — CID 135011961

IUPACdiethyl 2-[2-(2-bromophenyl)-1-(1H-indol-3-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Cc1ccccc1Br)c1c[nH]c2ccccc12
InChIInChI=1S/C23H24BrNO4/c1-3-28-22(26)21(23(27)29-4-2)17(13-15-9-5-7-11-19(15)24)18-14-25-20-12-8-6-10-16(18)20/h5-12,14,17,21,25H,3-4,13H2,1-2H3
InChIKeyZAYUGHYVMRHRAP-UHFFFAOYSA-N
MW458.35 g/mol
LogP5.00
Rot. Bonds8

About diethyl 2-[2-(2-bromophenyl)-1-(1H-indol-3-yl)ethyl]propanedioate

diethyl 2-[2-(2-bromophenyl)-1-(1H-indol-3-yl)ethyl]propanedioate (PubChem CID 135011961) has the molecular formula C23H24BrNO4 and a molecular weight of 458.35 g/mol. Its IUPAC name is diethyl 2-[2-(2-bromophenyl)-1-(1H-indol-3-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(2-bromophenyl)-1-(1H-indol-3-yl)ethyl]propanedioate
PubChem CID135011961
Molecular FormulaC23H24BrNO4
Molecular Weight458.35 g/mol
Exact Mass457.09
IUPAC Namediethyl 2-[2-(2-bromophenyl)-1-(1H-indol-3-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Cc1ccccc1Br)c1c[nH]c2ccccc12
InChIInChI=1S/C23H24BrNO4/c1-3-28-22(26)21(23(27)29-4-2)17(13-15-9-5-7-11-19(15)24)18-14-25-20-12-8-6-10-16(18)20/h5-12,14,17,21,25H,3-4,13H2,1-2H3
InChIKeyZAYUGHYVMRHRAP-UHFFFAOYSA-N
XLogP5.00
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 55.00
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(2-bromophenyl)-1-(1H-indol-3-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(2-bromophenyl)-1-(1H-indol-3-yl)ethyl]propanedioate (CID 135011961) is diethyl 2-[2-(2-bromophenyl)-1-(1H-indol-3-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(2-bromophenyl)-1-(1H-indol-3-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(2-bromophenyl)-1-(1H-indol-3-yl)ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(Cc1ccccc1Br)c1c[nH]c2ccccc12.
What is the InChIKey of diethyl 2-[2-(2-bromophenyl)-1-(1H-indol-3-yl)ethyl]propanedioate?
The InChIKey is ZAYUGHYVMRHRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO4/c1-3-28-22(26)21(23(27)29-4-2)17(13-15-9-5-7-11-19(15)24)18-14-25-20-12-8-6-10-16(18)20/h5-12,14,17,21,25H,3-4,13H2,1-2H3.
What are the key properties of diethyl 2-[2-(2-bromophenyl)-1-(1H-indol-3-yl)ethyl]propanedioate?
diethyl 2-[2-(2-bromophenyl)-1-(1H-indol-3-yl)ethyl]propanedioate has a molecular weight of 458.35 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(2-bromophenyl)-1-(1H-indol-3-yl)ethyl]propanedioate is sourced from PubChem (CID 135011961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).