ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate

C32H40N4O4 — CID 54098178

About ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate

ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate (PubChem CID 54098178) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
• PubChem CID: 54098178
• Molecular Formula: C32H40N4O4
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.30
• IUPAC Name: ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
• SMILES: CCOC(=O)CC1CC2(CCN(C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N)CC2)c2ccccc21
• InChI: InChI=1S/C32H40N4O4/c1-4-40-28(37)18-21-19-32(25-11-7-5-9-23(21)25)13-15-36(16-14-32)29(38)27(35-30(39)31(2,3)33)17-22-20-34-26-12-8-6-10-24(22)26/h5-12,20-21,27,34H,4,13-19,33H2,1-3H3,(H,35,39)/t21?,27-/m1/s1
• InChIKey: MYQAPLQODBOKJG-IAIRZMIISA-N
• XLogP: 3.93
• TPSA: 117.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate?

The IUPAC name of ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate (CID 54098178) is ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate.

What is the SMILES notation for ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate?

The canonical SMILES for ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate is CCOC(=O)CC1CC2(CCN(C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N)CC2)c2ccccc21.

What is the InChIKey of ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate?

The InChIKey is MYQAPLQODBOKJG-IAIRZMIISA-N. The full InChI is InChI=1S/C32H40N4O4/c1-4-40-28(37)18-21-19-32(25-11-7-5-9-23(21)25)13-15-36(16-14-32)29(38)27(35-30(39)31(2,3)33)17-22-20-34-26-12-8-6-10-24(22)26/h5-12,20-21,27,34H,4,13-19,33H2,1-3H3,(H,35,39)/t21?,27-/m1/s1.

What are the key properties of ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate?

ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate has a molecular weight of 544.70 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate is sourced from PubChem (CID 54098178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).