1-benzofuran-2-ylmethyl (2R)-2-(1H-indol-3-ylmethyl)-3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carboxylate

C31H29N3O4 — CID 11755960

About 1-benzofuran-2-ylmethyl (2R)-2-(1H-indol-3-ylmethyl)-3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carboxylate

1-benzofuran-2-ylmethyl (2R)-2-(1H-indol-3-ylmethyl)-3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carboxylate (PubChem CID 11755960) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-benzofuran-2-ylmethyl (2R)-2-(1H-indol-3-ylmethyl)-3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 1-benzofuran-2-ylmethyl (2R)-2-(1H-indol-3-ylmethyl)-3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carboxylate
• PubChem CID: 11755960
• Molecular Formula: C31H29N3O4
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.22
• IUPAC Name: 1-benzofuran-2-ylmethyl (2R)-2-(1H-indol-3-ylmethyl)-3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carboxylate
• SMILES: C[C@@H](c1ccccc1)N1CCN(C(=O)OCc2cc3ccccc3o2)[C@H](Cc2c[nH]c3ccccc23)C1=O
• InChI: InChI=1S/C31H29N3O4/c1-21(22-9-3-2-4-10-22)33-15-16-34(31(36)37-20-25-17-23-11-5-8-14-29(23)38-25)28(30(33)35)18-24-19-32-27-13-7-6-12-26(24)27/h2-14,17,19,21,28,32H,15-16,18,20H2,1H3/t21-,28+/m0/s1
• InChIKey: NTZCURBZLRHMNF-RBTNQOKQSA-N
• XLogP: 6.07
• TPSA: 78.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-ylmethyl (2R)-2-(1H-indol-3-ylmethyl)-3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carboxylate?

The IUPAC name of 1-benzofuran-2-ylmethyl (2R)-2-(1H-indol-3-ylmethyl)-3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carboxylate (CID 11755960) is 1-benzofuran-2-ylmethyl (2R)-2-(1H-indol-3-ylmethyl)-3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carboxylate.

What is the SMILES notation for 1-benzofuran-2-ylmethyl (2R)-2-(1H-indol-3-ylmethyl)-3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carboxylate?

The canonical SMILES for 1-benzofuran-2-ylmethyl (2R)-2-(1H-indol-3-ylmethyl)-3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carboxylate is C[C@@H](c1ccccc1)N1CCN(C(=O)OCc2cc3ccccc3o2)[C@H](Cc2c[nH]c3ccccc23)C1=O.

What is the InChIKey of 1-benzofuran-2-ylmethyl (2R)-2-(1H-indol-3-ylmethyl)-3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carboxylate?

The InChIKey is NTZCURBZLRHMNF-RBTNQOKQSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-21(22-9-3-2-4-10-22)33-15-16-34(31(36)37-20-25-17-23-11-5-8-14-29(23)38-25)28(30(33)35)18-24-19-32-27-13-7-6-12-26(24)27/h2-14,17,19,21,28,32H,15-16,18,20H2,1H3/t21-,28+/m0/s1.

What are the key properties of 1-benzofuran-2-ylmethyl (2R)-2-(1H-indol-3-ylmethyl)-3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carboxylate?

1-benzofuran-2-ylmethyl (2R)-2-(1H-indol-3-ylmethyl)-3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran-2-ylmethyl (2R)-2-(1H-indol-3-ylmethyl)-3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carboxylate is sourced from PubChem (CID 11755960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).