[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(acetamidomethyl)benzoate

C26H22N2O4 — CID 46818951

IUPAC[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C26H22N2O4/c1-17(29)27-15-18-11-13-20(14-12-18)26(31)32-16-23(30)24-21-9-5-6-10-22(21)28-25(24)19-7-3-2-4-8-19/h2-14,28H,15-16H2,1H3,(H,27,29)
InChIKeyJOECEBPLIRDNOQ-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.51
Rot. Bonds7

About [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(acetamidomethyl)benzoate

[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(acetamidomethyl)benzoate (PubChem CID 46818951) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(acetamidomethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(acetamidomethyl)benzoate
PubChem CID46818951
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C26H22N2O4/c1-17(29)27-15-18-11-13-20(14-12-18)26(31)32-16-23(30)24-21-9-5-6-10-22(21)28-25(24)19-7-3-2-4-8-19/h2-14,28H,15-16H2,1H3,(H,27,29)
InChIKeyJOECEBPLIRDNOQ-UHFFFAOYSA-N
XLogP4.51
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-ethylbenzoate
CID 7775436
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
CID 24558539
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191600
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 42984073
[2-(2-methoxyphenyl)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195526
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-ethoxybenzoate
CID 7758132
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 46796030
1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate
CID 7851494
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209430
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18202739
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 29461980

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(acetamidomethyl)benzoate?
The IUPAC name of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(acetamidomethyl)benzoate (CID 46818951) is [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(acetamidomethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(acetamidomethyl)benzoate?
The canonical SMILES for [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(acetamidomethyl)benzoate is CC(=O)NCc1ccc(C(=O)OCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)cc1.
What is the InChIKey of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(acetamidomethyl)benzoate?
The InChIKey is JOECEBPLIRDNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-17(29)27-15-18-11-13-20(14-12-18)26(31)32-16-23(30)24-21-9-5-6-10-22(21)28-25(24)19-7-3-2-4-8-19/h2-14,28H,15-16H2,1H3,(H,27,29).
What are the key properties of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(acetamidomethyl)benzoate?
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(acetamidomethyl)benzoate has a molecular weight of 426.47 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(acetamidomethyl)benzoate is sourced from PubChem (CID 46818951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).