N-[2-(1H-indol-3-yl)ethyl]-N'-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide

C30H35N5O3S — CID 98209356

About N-[2-(1H-indol-3-yl)ethyl]-N'-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide

N-[2-(1H-indol-3-yl)ethyl]-N'-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide (PubChem CID 98209356) has the molecular formula C30H35N5O3S and a molecular weight of 545.71 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-N'-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide.

Molecular Properties

• Compound Name: N-[2-(1H-indol-3-yl)ethyl]-N'-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
• PubChem CID: 98209356
• Molecular Formula: C30H35N5O3S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.25
• IUPAC Name: N-[2-(1H-indol-3-yl)ethyl]-N'-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
• SMILES: COc1ccccc1N1CCN([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCCc2c[nH]c3ccccc23)CC1
• InChI: InChI=1S/C30H35N5O3S/c1-21(33-30(37)29(36)31-14-13-22-20-32-24-9-4-3-8-23(22)24)28(27-12-7-19-39-27)35-17-15-34(16-18-35)25-10-5-6-11-26(25)38-2/h3-12,19-21,28,32H,13-18H2,1-2H3,(H,31,36)(H,33,37)/t21-,28+/m1/s1
• InChIKey: LPSRBVXXGUNMAT-PIKZIKFNSA-N
• XLogP: 3.96
• TPSA: 89.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-N'-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?

The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-N'-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide (CID 98209356) is N-[2-(1H-indol-3-yl)ethyl]-N'-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide.

What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-N'-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?

The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-N'-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide is COc1ccccc1N1CCN([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCCc2c[nH]c3ccccc23)CC1.

What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-N'-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?

The InChIKey is LPSRBVXXGUNMAT-PIKZIKFNSA-N. The full InChI is InChI=1S/C30H35N5O3S/c1-21(33-30(37)29(36)31-14-13-22-20-32-24-9-4-3-8-23(22)24)28(27-12-7-19-39-27)35-17-15-34(16-18-35)25-10-5-6-11-26(25)38-2/h3-12,19-21,28,32H,13-18H2,1-2H3,(H,31,36)(H,33,37)/t21-,28+/m1/s1.

What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-N'-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?

N-[2-(1H-indol-3-yl)ethyl]-N'-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide has a molecular weight of 545.71 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1H-indol-3-yl)ethyl]-N'-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide is sourced from PubChem (CID 98209356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).