methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate

C22H22N2O4 — CID 14331853

IUPACmethyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C22H22N2O4/c1-28-22(27)19(13-16-14-23-18-10-6-5-9-17(16)18)24-21(26)12-11-20(25)15-7-3-2-4-8-15/h2-10,14,19,23H,11-13H2,1H3,(H,24,26)
InChIKeyTXUWMHJYPUMOIP-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.03
Rot. Bonds8

About methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate

methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate (PubChem CID 14331853) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
PubChem CID14331853
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C22H22N2O4/c1-28-22(27)19(13-16-14-23-18-10-6-5-9-17(16)18)24-21(26)12-11-20(25)15-7-3-2-4-8-15/h2-10,14,19,23H,11-13H2,1H3,(H,24,26)
InChIKeyTXUWMHJYPUMOIP-UHFFFAOYSA-N
XLogP3.03
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
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methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate
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methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
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methyl (2R)-3-(1H-indol-3-yl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate?
The IUPAC name of methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate (CID 14331853) is methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate.
What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate?
The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate?
The InChIKey is TXUWMHJYPUMOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-28-22(27)19(13-16-14-23-18-10-6-5-9-17(16)18)24-21(26)12-11-20(25)15-7-3-2-4-8-15/h2-10,14,19,23H,11-13H2,1H3,(H,24,26).
What are the key properties of methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate?
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate has a molecular weight of 378.43 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate is sourced from PubChem (CID 14331853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).