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

C31H39ClN4O4 — CID 45260809

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

ethyl (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride (PubChem CID 45260809) has the molecular formula C31H39ClN4O4 and a molecular weight of 567.13 g/mol. Its IUPAC name is ethyl (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride
• PubChem CID: 45260809
• Molecular Formula: C31H39ClN4O4
• Molecular Weight: 567.13 g/mol
• Exact Mass: 566.27
• IUPAC Name: ethyl (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride
• SMILES: CCOC(=O)[C@H]1CC2(CCN(C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
• InChI: InChI=1S/C31H38N4O4.ClH/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);1H/t23-,26+;/m0./s1
• InChIKey: ABXKBWDKRQTVKD-HWJSIUBNSA-N
• XLogP: 3.97
• TPSA: 117.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.13
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride (CID 45260809) is ethyl (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride.

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

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

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

The InChIKey is ABXKBWDKRQTVKD-HWJSIUBNSA-N. The full InChI is InChI=1S/C31H38N4O4.ClH/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);1H/t23-,26+;/m0./s1.

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

ethyl (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride has a molecular weight of 567.13 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride is sourced from PubChem (CID 45260809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).