3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid

C24H26N2O3 — CID 122100942

IUPAC3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(C(C(=O)c2c[nH]c3ccccc23)c2ccccc2)C1
InChIInChI=1S/C24H26N2O3/c27-22(28)13-12-17-7-6-14-26(16-17)23(18-8-2-1-3-9-18)24(29)20-15-25-21-11-5-4-10-19(20)21/h1-5,8-11,15,17,23,25H,6-7,12-14,16H2,(H,27,28)
InChIKeyGMLPXLQGDADVAR-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.67
Rot. Bonds7

About 3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid

3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid (PubChem CID 122100942) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid
PubChem CID122100942
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(C(C(=O)c2c[nH]c3ccccc23)c2ccccc2)C1
InChIInChI=1S/C24H26N2O3/c27-22(28)13-12-17-7-6-14-26(16-17)23(18-8-2-1-3-9-18)24(29)20-15-25-21-11-5-4-10-19(20)21/h1-5,8-11,15,17,23,25H,6-7,12-14,16H2,(H,27,28)
InChIKeyGMLPXLQGDADVAR-UHFFFAOYSA-N
XLogP4.67
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 8892178
3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid
CID 122100950
(2R)-1-(1H-indol-3-yl)-2-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 99978373
N-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-4-yl]-2-methylbenzamide
CID 55850392
3-cyclohexyl-1-(1H-indol-3-yl)propan-1-one
CID 43339260
N-(1,3-benzodioxol-5-yl)-1-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidine-4-carboxamide
CID 40855341
3-[(3R)-1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-3-yl]propanoic acid
CID 124701897
3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-phenylpropan-1-one
CID 43912421
2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-N-propylacetamide
CID 8774224
1-(1H-indol-3-yl)-2-phenyl-3-piperidin-1-ylpropan-1-one
CID 117066232
3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65071978
1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid
CID 42649452

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid (CID 122100942) is 3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid is O=C(O)CCC1CCCN(C(C(=O)c2c[nH]c3ccccc23)c2ccccc2)C1.
What is the InChIKey of 3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid?
The InChIKey is GMLPXLQGDADVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c27-22(28)13-12-17-7-6-14-26(16-17)23(18-8-2-1-3-9-18)24(29)20-15-25-21-11-5-4-10-19(20)21/h1-5,8-11,15,17,23,25H,6-7,12-14,16H2,(H,27,28).
What are the key properties of 3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid?
3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid has a molecular weight of 390.48 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 122100942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).