ethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate

C25H24N2O6 — CID 55927876

IUPACethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C25H24N2O6/c1-3-31-25(30)23-19(18-9-5-7-11-22(18)33-23)14-32-24(29)21(27-15(2)28)12-16-13-26-20-10-6-4-8-17(16)20/h4-11,13,21,26H,3,12,14H2,1-2H3,(H,27,28)/t21-/m0/s1
InChIKeyCLZKMRCIVKQVAL-NRFANRHFSA-N
MW448.48 g/mol
LogP3.88
Rot. Bonds8

About ethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate (PubChem CID 55927876) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate
PubChem CID55927876
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Nameethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C25H24N2O6/c1-3-31-25(30)23-19(18-9-5-7-11-22(18)33-23)14-32-24(29)21(27-15(2)28)12-16-13-26-20-10-6-4-8-17(16)20/h4-11,13,21,26H,3,12,14H2,1-2H3,(H,27,28)/t21-/m0/s1
InChIKeyCLZKMRCIVKQVAL-NRFANRHFSA-N
XLogP3.88
TPSA110.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

(3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325783
2-acetamido-3-(1H-indol-3-yl)propanamide;propyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 69130545
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573513
methyl (2S)-3-(1H-indol-3-yl)-2-[[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]amino]propanoate
CID 2566582
ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate
CID 101206740
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325826
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573504
2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849696
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573480
[2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium
CID 57007606
1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325923
[2-[[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium chloride
CID 110188518

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate (CID 55927876) is ethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O.
What is the InChIKey of ethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The InChIKey is CLZKMRCIVKQVAL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-3-31-25(30)23-19(18-9-5-7-11-22(18)33-23)14-32-24(29)21(27-15(2)28)12-16-13-26-20-10-6-4-8-17(16)20/h4-11,13,21,26H,3,12,14H2,1-2H3,(H,27,28)/t21-/m0/s1.
What are the key properties of ethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate has a molecular weight of 448.48 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55927876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).