ethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate

C25H28N2O3 — CID 26334422

IUPACethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)c2ccc3[nH]ccc3c2)C1
InChIInChI=1S/C25H28N2O3/c1-2-30-24(29)25(14-11-19-7-4-3-5-8-19)13-6-16-27(18-25)23(28)21-9-10-22-20(17-21)12-15-26-22/h3-5,7-10,12,15,17,26H,2,6,11,13-14,16,18H2,1H3/t25-/m1/s1
InChIKeyOJNSPQWHAHVJGG-RUZDIDTESA-N
MW404.51 g/mol
LogP4.59
Rot. Bonds6

About ethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate

ethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate (PubChem CID 26334422) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is ethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
PubChem CID26334422
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Nameethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)c2ccc3[nH]ccc3c2)C1
InChIInChI=1S/C25H28N2O3/c1-2-30-24(29)25(14-11-19-7-4-3-5-8-19)13-6-16-27(18-25)23(28)21-9-10-22-20(17-21)12-15-26-22/h3-5,7-10,12,15,17,26H,2,6,11,13-14,16,18H2,1H3/t25-/m1/s1
InChIKeyOJNSPQWHAHVJGG-RUZDIDTESA-N
XLogP4.59
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
CID 25476752
ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
CID 42516014
ethyl 3-(2-phenylethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241974
ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42115031
ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42384189
ethyl 3-(3-phenylpropyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241636
ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 45245881
[2-(1H-indole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone
CID 167847240
ethyl 3-(3-phenylpropyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-3-carboxylate
CID 45246320
ethyl (3R)-1-[5-(methoxymethyl)furan-2-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 25384392
ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
CID 45244971
ethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
CID 45204825

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate (CID 26334422) is ethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate is CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)c2ccc3[nH]ccc3c2)C1.
What is the InChIKey of ethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate?
The InChIKey is OJNSPQWHAHVJGG-RUZDIDTESA-N. The full InChI is InChI=1S/C25H28N2O3/c1-2-30-24(29)25(14-11-19-7-4-3-5-8-19)13-6-16-27(18-25)23(28)21-9-10-22-20(17-21)12-15-26-22/h3-5,7-10,12,15,17,26H,2,6,11,13-14,16,18H2,1H3/t25-/m1/s1.
What are the key properties of ethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate?
ethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate is sourced from PubChem (CID 26334422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).