[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate

C26H22N2O6 — CID 24558539

IUPAC[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)ccc1OCC(N)=O
InChIInChI=1S/C26H22N2O6/c1-32-22-13-17(11-12-21(22)33-15-23(27)30)26(31)34-14-20(29)24-18-9-5-6-10-19(18)28-25(24)16-7-3-2-4-8-16/h2-13,28H,14-15H2,1H3,(H2,27,30)
InChIKeyJAXCJFATNBXAOT-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.75
Rot. Bonds9

About [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate

[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate (PubChem CID 24558539) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
PubChem CID24558539
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)ccc1OCC(N)=O
InChIInChI=1S/C26H22N2O6/c1-32-22-13-17(11-12-21(22)33-15-23(27)30)26(31)34-14-20(29)24-18-9-5-6-10-19(18)28-25(24)16-7-3-2-4-8-16/h2-13,28H,14-15H2,1H3,(H2,27,30)
InChIKeyJAXCJFATNBXAOT-UHFFFAOYSA-N
XLogP3.75
TPSA120.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 42984073
3-methoxy-4-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethoxy]benzonitrile
CID 7757263
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-ethylbenzoate
CID 7775436
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(2-methoxyphenyl)acetate
CID 7599864
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(acetamidomethyl)benzoate
CID 46818951
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-ethoxybenzoate
CID 7758132
2-(4-chloro-2-methylphenoxy)-1-(2-phenyl-1H-indol-3-yl)ethanone
CID 2568914
2-(2,4-dichlorophenoxy)-1-(2-phenyl-1H-indol-3-yl)ethanone
CID 7858967
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2669339
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904136
[2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate
CID 5183525
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-chloropyridine-2-carboxylate
CID 8804245

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate?
The IUPAC name of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate (CID 24558539) is [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)ccc1OCC(N)=O.
What is the InChIKey of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate?
The InChIKey is JAXCJFATNBXAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-32-22-13-17(11-12-21(22)33-15-23(27)30)26(31)34-14-20(29)24-18-9-5-6-10-19(18)28-25(24)16-7-3-2-4-8-16/h2-13,28H,14-15H2,1H3,(H2,27,30).
What are the key properties of [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate?
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate has a molecular weight of 458.47 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate is sourced from PubChem (CID 24558539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).