ethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate

C24H27N2O3+ — CID 9356742

IUPACethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+]([C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1
InChIInChI=1S/C24H26N2O3/c1-2-29-24(28)18-12-14-26(15-13-18)22(17-8-4-3-5-9-17)23(27)20-16-25-21-11-7-6-10-19(20)21/h3-11,16,18,22,25H,2,12-15H2,1H3/p+1/t22-/m1/s1
InChIKeyMEZBPYUTOBSSAB-JOCHJYFZSA-O
MW391.49 g/mol
LogP2.95
Rot. Bonds6

About ethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate (PubChem CID 9356742) has the molecular formula C24H27N2O3+ and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate
PubChem CID9356742
Molecular FormulaC24H27N2O3+
Molecular Weight391.49 g/mol
Exact Mass391.20
IUPAC Nameethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+]([C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1
InChIInChI=1S/C24H26N2O3/c1-2-29-24(28)18-12-14-26(15-13-18)22(17-8-4-3-5-9-17)23(27)20-16-25-21-11-7-6-10-19(20)21/h3-11,16,18,22,25H,2,12-15H2,1H3/p+1/t22-/m1/s1
InChIKeyMEZBPYUTOBSSAB-JOCHJYFZSA-O
XLogP2.95
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 8892424
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(1H-indol-3-yl)-2-phenylethanone
CID 9356718
2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
CID 8774223
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8893705
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]piperidin-1-ium-4-carboxylate
CID 5190269
ethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate
CID 95377022
ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate
CID 6962639
trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019706
2-(3-ethoxypropylamino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 42916880
diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate
CID 177467670
ethyl 4-(1H-indol-3-yl)-4-oxobutanoate
CID 22400544

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate (CID 9356742) is ethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+]([C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is MEZBPYUTOBSSAB-JOCHJYFZSA-O. The full InChI is InChI=1S/C24H26N2O3/c1-2-29-24(28)18-12-14-26(15-13-18)22(17-8-4-3-5-9-17)23(27)20-16-25-21-11-7-6-10-19(20)21/h3-11,16,18,22,25H,2,12-15H2,1H3/p+1/t22-/m1/s1.
What are the key properties of ethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 9356742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).