tert-butyl 3-[5-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)cyclohexyl]amino]ethyl]-1H-indol-3-yl]propanoate

C34H45N3O3 — CID 121438388

About tert-butyl 3-[5-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)cyclohexyl]amino]ethyl]-1H-indol-3-yl]propanoate

tert-butyl 3-[5-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)cyclohexyl]amino]ethyl]-1H-indol-3-yl]propanoate (PubChem CID 121438388) has the molecular formula C34H45N3O3 and a molecular weight of 543.75 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)cyclohexyl]amino]ethyl]-1H-indol-3-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)cyclohexyl]amino]ethyl]-1H-indol-3-yl]propanoate
• PubChem CID: 121438388
• Molecular Formula: C34H45N3O3
• Molecular Weight: 543.75 g/mol
• Exact Mass: 543.35
• IUPAC Name: tert-butyl 3-[5-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)cyclohexyl]amino]ethyl]-1H-indol-3-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CCc1c[nH]c2ccc(CC(=O)NC3(c4ccccc4N4CCCCC4)CCCCC3)cc12
• InChI: InChI=1S/C34H45N3O3/c1-33(2,3)40-32(39)17-15-26-24-35-29-16-14-25(22-27(26)29)23-31(38)36-34(18-8-4-9-19-34)28-12-6-7-13-30(28)37-20-10-5-11-21-37/h6-7,12-14,16,22,24,35H,4-5,8-11,15,17-21,23H2,1-3H3,(H,36,38)
• InChIKey: RFIBQHFJHDMXFW-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.75
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)cyclohexyl]amino]ethyl]-1H-indol-3-yl]propanoate?

The IUPAC name of tert-butyl 3-[5-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)cyclohexyl]amino]ethyl]-1H-indol-3-yl]propanoate (CID 121438388) is tert-butyl 3-[5-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)cyclohexyl]amino]ethyl]-1H-indol-3-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[5-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)cyclohexyl]amino]ethyl]-1H-indol-3-yl]propanoate?

The canonical SMILES for tert-butyl 3-[5-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)cyclohexyl]amino]ethyl]-1H-indol-3-yl]propanoate is CC(C)(C)OC(=O)CCc1c[nH]c2ccc(CC(=O)NC3(c4ccccc4N4CCCCC4)CCCCC3)cc12.

What is the InChIKey of tert-butyl 3-[5-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)cyclohexyl]amino]ethyl]-1H-indol-3-yl]propanoate?

The InChIKey is RFIBQHFJHDMXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O3/c1-33(2,3)40-32(39)17-15-26-24-35-29-16-14-25(22-27(26)29)23-31(38)36-34(18-8-4-9-19-34)28-12-6-7-13-30(28)37-20-10-5-11-21-37/h6-7,12-14,16,22,24,35H,4-5,8-11,15,17-21,23H2,1-3H3,(H,36,38).

What are the key properties of tert-butyl 3-[5-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)cyclohexyl]amino]ethyl]-1H-indol-3-yl]propanoate?

tert-butyl 3-[5-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)cyclohexyl]amino]ethyl]-1H-indol-3-yl]propanoate has a molecular weight of 543.75 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)cyclohexyl]amino]ethyl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 121438388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).