(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

C22H24N2O3 — CID 10473960

IUPAC(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C)cc(C)c1
InChIInChI=1S/C22H24N2O3/c1-14-8-15(2)10-17(9-14)13-27-22(26)21(24-16(3)25)11-18-12-23-20-7-5-4-6-19(18)20/h4-10,12,21,23H,11,13H2,1-3H3,(H,24,25)/t21-/m0/s1
InChIKeyYIHWPQQGVKFHTC-NRFANRHFSA-N
MW364.45 g/mol
LogP3.58
Rot. Bonds6

About (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 10473960) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID10473960
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C)cc(C)c1
InChIInChI=1S/C22H24N2O3/c1-14-8-15(2)10-17(9-14)13-27-22(26)21(24-16(3)25)11-18-12-23-20-7-5-4-6-19(18)20/h4-10,12,21,23H,11,13H2,1-3H3,(H,24,25)/t21-/m0/s1
InChIKeyYIHWPQQGVKFHTC-NRFANRHFSA-N
XLogP3.58
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (CID 10473960) is (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C)cc(C)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is YIHWPQQGVKFHTC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-14-8-15(2)10-17(9-14)13-27-22(26)21(24-16(3)25)11-18-12-23-20-7-5-4-6-19(18)20/h4-10,12,21,23H,11,13H2,1-3H3,(H,24,25)/t21-/m0/s1.
What are the key properties of (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 364.45 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 10473960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).