(6S)-6-benzyl-1-(1H-indol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

C₃₀H₂₈N₄O₃ — CID 122600578

About (6S)-6-benzyl-1-(1H-indol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

(6S)-6-benzyl-1-(1H-indol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600578) has the molecular formula C₃₀H₂₈N₄O₃ and a molecular weight of 492.58 g/mol. Its IUPAC name is (6S)-6-benzyl-1-(1H-indol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

• Compound Name: (6S)-6-benzyl-1-(1H-indol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
• PubChem CID: 122600578
• Molecular Formula: C₃₀H₂₈N₄O₃
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.22
• IUPAC Name: (6S)-6-benzyl-1-(1H-indol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
• SMILES: COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc5[nH]ccc45)[C@@H](Cc4ccccc4)C3)cc2c1
• InChI: InChI=1S/C30H28N4O3/c1-37-24-10-11-26-22(15-24)16-28(32-26)30(36)33-18-23(14-20-6-3-2-4-7-20)34(29(35)19-33)17-21-8-5-9-27-25(21)12-13-31-27/h2-13,15-16,23,31-32H,14,17-19H2,1H3/t23-/m0/s1
• InChIKey: BLHPRUGHLURPEC-QHCPKHFHSA-N
• XLogP: 4.75
• TPSA: 81.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-(1H-indol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?

The IUPAC name of (6S)-6-benzyl-1-(1H-indol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600578) is (6S)-6-benzyl-1-(1H-indol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

What is the SMILES notation for (6S)-6-benzyl-1-(1H-indol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?

The canonical SMILES for (6S)-6-benzyl-1-(1H-indol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc5[nH]ccc45)[C@@H](Cc4ccccc4)C3)cc2c1.

What is the InChIKey of (6S)-6-benzyl-1-(1H-indol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?

The InChIKey is BLHPRUGHLURPEC-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-37-24-10-11-26-22(15-24)16-28(32-26)30(36)33-18-23(14-20-6-3-2-4-7-20)34(29(35)19-33)17-21-8-5-9-27-25(21)12-13-31-27/h2-13,15-16,23,31-32H,14,17-19H2,1H3/t23-/m0/s1.

What are the key properties of (6S)-6-benzyl-1-(1H-indol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?

(6S)-6-benzyl-1-(1H-indol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 492.58 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-benzyl-1-(1H-indol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122600578 — identifiers, structure, computed properties (public domain)

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