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

C31H38N4O4 — CID 70343590

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

ethyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate (PubChem CID 70343590) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is ethyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate
• PubChem CID: 70343590
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: ethyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate
• SMILES: CCOC(=O)C1CC2(CCN(C(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N)CC2)c2ccccc21
• InChI: InChI=1S/C31H38N4O4/c1-4-39-28(37)23-18-31(24-11-7-5-10-22(23)24)13-15-35(16-14-31)27(36)26(34-29(38)30(2,3)32)17-20-19-33-25-12-8-6-9-21(20)25/h5-12,19,23,26,33H,4,13-18,32H2,1-3H3,(H,34,38)
• InChIKey: FOZKMUDHUVEEOZ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 117.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate (CID 70343590) is ethyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate.

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

The canonical SMILES for ethyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate is CCOC(=O)C1CC2(CCN(C(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N)CC2)c2ccccc21.

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

The InChIKey is FOZKMUDHUVEEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-4-39-28(37)23-18-31(24-11-7-5-10-22(23)24)13-15-35(16-14-31)27(36)26(34-29(38)30(2,3)32)17-20-19-33-25-12-8-6-9-21(20)25/h5-12,19,23,26,33H,4,13-18,32H2,1-3H3,(H,34,38).

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

ethyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate is sourced from PubChem (CID 70343590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).