3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide

C32H35FN4O2S — CID 20694462

About 3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide

3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide (PubChem CID 20694462) has the molecular formula C32H35FN4O2S and a molecular weight of 558.72 g/mol. Its IUPAC name is 3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide
• PubChem CID: 20694462
• Molecular Formula: C32H35FN4O2S
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.25
• IUPAC Name: 3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide
• SMILES: NC(=O)CCn1ccc2cccc(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)C(c4ccsc4)C3)c21
• InChI: InChI=1S/C32H35FN4O2S/c33-27-6-4-22(5-7-27)23-8-13-35(14-9-23)18-26-19-37(20-29(26)25-12-17-40-21-25)32(39)28-3-1-2-24-10-15-36(31(24)28)16-11-30(34)38/h1-7,10,12,15,17,21,23,26,29H,8-9,11,13-14,16,18-20H2,(H2,34,38)
• InChIKey: INQNVWGLUXYNKC-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 71.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide?

The IUPAC name of 3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide (CID 20694462) is 3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide.

What is the SMILES notation for 3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide?

The canonical SMILES for 3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide is NC(=O)CCn1ccc2cccc(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)C(c4ccsc4)C3)c21.

What is the InChIKey of 3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide?

The InChIKey is INQNVWGLUXYNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O2S/c33-27-6-4-22(5-7-27)23-8-13-35(14-9-23)18-26-19-37(20-29(26)25-12-17-40-21-25)32(39)28-3-1-2-24-10-15-36(31(24)28)16-11-30(34)38/h1-7,10,12,15,17,21,23,26,29H,8-9,11,13-14,16,18-20H2,(H2,34,38).

What are the key properties of 3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide?

3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide has a molecular weight of 558.72 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide is sourced from PubChem (CID 20694462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).