ethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate

C28H38N4O3 — CID 70110063

IUPACethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCCCC1C(=O)N1CCCC[C@H]1CCc1cc2ccc(C#N)cc2n1CC
InChIInChI=1S/C28H38N4O3/c1-3-31-24(18-22-12-11-21(19-29)17-26(22)31)14-13-23-9-5-8-16-32(23)28(34)25-10-6-7-15-30(25)20-27(33)35-4-2/h11-12,17-18,23,25H,3-10,13-16,20H2,1-2H3/t23-,25?/m0/s1
InChIKeyUVGWLKULSBJCGX-LFQPHHBNSA-N
MW478.64 g/mol
LogP4.26
Rot. Bonds8

About ethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate

ethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate (PubChem CID 70110063) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is ethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate
PubChem CID70110063
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Nameethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCCCC1C(=O)N1CCCC[C@H]1CCc1cc2ccc(C#N)cc2n1CC
InChIInChI=1S/C28H38N4O3/c1-3-31-24(18-22-12-11-21(19-29)17-26(22)31)14-13-23-9-5-8-16-32(23)28(34)25-10-6-7-15-30(25)20-27(33)35-4-2/h11-12,17-18,23,25H,3-10,13-16,20H2,1-2H3/t23-,25?/m0/s1
InChIKeyUVGWLKULSBJCGX-LFQPHHBNSA-N
XLogP4.26
TPSA78.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate
CID 21251388
2-[2-[(2S)-1-(2-cyclopentylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile
CID 20640434
ethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate
CID 70108452
ethyl 2-[(2R,4R)-1-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]acetate
CID 70106527
2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile
CID 11281981
ethyl 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate
CID 70108120
ethyl 2-[(2R)-2-[(2S)-2-[2-(5-cyano-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate
CID 70093958
butyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 142674548
tert-butyl N-[2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 20640468
ethyl 2-[(2R)-2-[(2S)-2-[2-[1-ethyl-6-[(trichloromethoxycarbonylhydrazinylidene)methyl]indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate
CID 70107185
tert-butyl 3-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 70107256
2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile
CID 70108714

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate (CID 70110063) is ethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate is CCOC(=O)CN1CCCCC1C(=O)N1CCCC[C@H]1CCc1cc2ccc(C#N)cc2n1CC.
What is the InChIKey of ethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate?
The InChIKey is UVGWLKULSBJCGX-LFQPHHBNSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-3-31-24(18-22-12-11-21(19-29)17-26(22)31)14-13-23-9-5-8-16-32(23)28(34)25-10-6-7-15-30(25)20-27(33)35-4-2/h11-12,17-18,23,25H,3-10,13-16,20H2,1-2H3/t23-,25?/m0/s1.
What are the key properties of ethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate?
ethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate has a molecular weight of 478.64 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate is sourced from PubChem (CID 70110063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).