(3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate

C25H28N2O4 — CID 55325783

IUPAC(3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1c(C)cc(C)c(C(C)=O)c1C
InChIInChI=1S/C25H28N2O4/c1-14-10-15(2)24(17(4)28)16(3)21(14)13-31-25(30)23(27-18(5)29)11-19-12-26-22-9-7-6-8-20(19)22/h6-10,12,23,26H,11,13H2,1-5H3,(H,27,29)
InChIKeyXCAXXDHZGBMHFL-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.09
Rot. Bonds7

About (3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate

(3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 55325783) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID55325783
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1c(C)cc(C)c(C(C)=O)c1C
InChIInChI=1S/C25H28N2O4/c1-14-10-15(2)24(17(4)28)16(3)21(14)13-31-25(30)23(27-18(5)29)11-19-12-26-22-9-7-6-8-20(19)22/h6-10,12,23,26H,11,13H2,1-5H3,(H,27,29)
InChIKeyXCAXXDHZGBMHFL-UHFFFAOYSA-N
XLogP4.09
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573504
ethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 55927876
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325826
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325815
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573513
2-acetamido-3-(1H-indol-3-yl)propanamide;propyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 69130545
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849696
1,3-benzothiazol-2-ylmethyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325923
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849772
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate (CID 55325783) is (3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate is CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1c(C)cc(C)c(C(C)=O)c1C.
What is the InChIKey of (3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is XCAXXDHZGBMHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-14-10-15(2)24(17(4)28)16(3)21(14)13-31-25(30)23(27-18(5)29)11-19-12-26-22-9-7-6-8-20(19)22/h6-10,12,23,26H,11,13H2,1-5H3,(H,27,29).
What are the key properties of (3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate?
(3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 420.51 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2,4,6-trimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 55325783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).