ethyl 2-[(2R,4R)-1-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]acetate

C28H38N4O4 — CID 70106527

About ethyl 2-[(2R,4R)-1-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]acetate

ethyl 2-[(2R,4R)-1-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]acetate (PubChem CID 70106527) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is ethyl 2-[(2R,4R)-1-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(2R,4R)-1-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]acetate
• PubChem CID: 70106527
• Molecular Formula: C28H38N4O4
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.29
• IUPAC Name: ethyl 2-[(2R,4R)-1-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]acetate
• SMILES: CCOC(=O)C[C@H]1C[C@@H](OC)CN1C(=O)N1CCCC[C@H]1CCc1cc2ccc(C#N)cc2n1CC
• InChI: InChI=1S/C28H38N4O4/c1-4-30-23(15-21-10-9-20(18-29)14-26(21)30)12-11-22-8-6-7-13-31(22)28(34)32-19-25(35-3)16-24(32)17-27(33)36-5-2/h9-10,14-15,22,24-25H,4-8,11-13,16-17,19H2,1-3H3/t22-,24+,25+/m0/s1
• InChIKey: YBXOAANVPUUYKL-ICDZXHCJSA-N
• XLogP: 4.48
• TPSA: 87.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4R)-1-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]acetate?

The IUPAC name of 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) is ethyl 2-[(2R,4R)-1-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]acetate.

What is the SMILES notation for ethyl 2-[(2R,4R)-1-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]acetate?

The canonical SMILES for ethyl 2-[(2R,4R)-1-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]acetate is CCOC(=O)C[C@H]1C[C@@H](OC)CN1C(=O)N1CCCC[C@H]1CCc1cc2ccc(C#N)cc2n1CC.

What is the InChIKey of ethyl 2-[(2R,4R)-1-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]acetate?

The InChIKey is YBXOAANVPUUYKL-ICDZXHCJSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-4-30-23(15-21-10-9-20(18-29)14-26(21)30)12-11-22-8-6-7-13-31(22)28(34)32-19-25(35-3)16-24(32)17-27(33)36-5-2/h9-10,14-15,22,24-25H,4-8,11-13,16-17,19H2,1-3H3/t22-,24+,25+/m0/s1.

What are the key properties of ethyl 2-[(2R,4R)-1-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]acetate?

ethyl 2-[(2R,4R)-1-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]acetate has a molecular weight of 494.64 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2R,4R)-1-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]acetate is sourced from PubChem (CID 70106527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).