methyl 7-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-indole-2-carboxylate

C31H32FN3O3S — CID 70257626

About methyl 7-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-indole-2-carboxylate

methyl 7-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-indole-2-carboxylate (PubChem CID 70257626) has the molecular formula C31H32FN3O3S and a molecular weight of 545.68 g/mol. Its IUPAC name is methyl 7-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-indole-2-carboxylate
• PubChem CID: 70257626
• Molecular Formula: C31H32FN3O3S
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.21
• IUPAC Name: methyl 7-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-indole-2-carboxylate
• SMILES: COC(=O)c1cc2cccc(C(=O)N3C[C@@H](CN4CCC(c5ccc(F)cc5)CC4)[C@H](c4ccsc4)C3)c2[nH]1
• InChI: InChI=1S/C31H32FN3O3S/c1-38-31(37)28-15-22-3-2-4-26(29(22)33-28)30(36)35-17-24(27(18-35)23-11-14-39-19-23)16-34-12-9-21(10-13-34)20-5-7-25(32)8-6-20/h2-8,11,14-15,19,21,24,27,33H,9-10,12-13,16-18H2,1H3/t24-,27+/m1/s1
• InChIKey: ZCJPNBYDTDMVNN-SQHAQQRYSA-N
• XLogP: 5.89
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-indole-2-carboxylate?

The IUPAC name of methyl 7-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-indole-2-carboxylate (CID 70257626) is methyl 7-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-indole-2-carboxylate.

What is the SMILES notation for methyl 7-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-indole-2-carboxylate?

The canonical SMILES for methyl 7-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-indole-2-carboxylate is COC(=O)c1cc2cccc(C(=O)N3C[C@@H](CN4CCC(c5ccc(F)cc5)CC4)[C@H](c4ccsc4)C3)c2[nH]1.

What is the InChIKey of methyl 7-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-indole-2-carboxylate?

The InChIKey is ZCJPNBYDTDMVNN-SQHAQQRYSA-N. The full InChI is InChI=1S/C31H32FN3O3S/c1-38-31(37)28-15-22-3-2-4-26(29(22)33-28)30(36)35-17-24(27(18-35)23-11-14-39-19-23)16-34-12-9-21(10-13-34)20-5-7-25(32)8-6-20/h2-8,11,14-15,19,21,24,27,33H,9-10,12-13,16-18H2,1H3/t24-,27+/m1/s1.

What are the key properties of methyl 7-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-indole-2-carboxylate?

methyl 7-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-indole-2-carboxylate has a molecular weight of 545.68 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 70257626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).