2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propanamide

C33H38N6O2 — CID 18409835

About 2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propanamide

2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propanamide (PubChem CID 18409835) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propanamide.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propanamide
• PubChem CID: 18409835
• Molecular Formula: C33H38N6O2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.31
• IUPAC Name: 2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propanamide
• SMILES: CC(Cc1c[nH]c2ccccc12)(NCc1cc2ccccc2o1)C(=O)NCCCN1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C33H38N6O2/c1-33(22-26-23-36-29-11-4-3-10-28(26)29,37-24-27-21-25-9-2-5-12-30(25)41-27)32(40)35-15-8-16-38-17-19-39(20-18-38)31-13-6-7-14-34-31/h2-7,9-14,21,23,36-37H,8,15-20,22,24H2,1H3,(H,35,40)
• InChIKey: WULUWZXOYKUHCB-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 89.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propanamide?

The IUPAC name of 2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propanamide (CID 18409835) is 2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propanamide.

What is the SMILES notation for 2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propanamide?

The canonical SMILES for 2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propanamide is CC(Cc1c[nH]c2ccccc12)(NCc1cc2ccccc2o1)C(=O)NCCCN1CCN(c2ccccn2)CC1.

What is the InChIKey of 2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propanamide?

The InChIKey is WULUWZXOYKUHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-33(22-26-23-36-29-11-4-3-10-28(26)29,37-24-27-21-25-9-2-5-12-30(25)41-27)32(40)35-15-8-16-38-17-19-39(20-18-38)31-13-6-7-14-34-31/h2-7,9-14,21,23,36-37H,8,15-20,22,24H2,1H3,(H,35,40).

What are the key properties of 2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propanamide?

2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propanamide has a molecular weight of 550.71 g/mol, XLogP of 4.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 18409835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).