[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone

C29H36FN3O2 — CID 142015036

About [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone

[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone (PubChem CID 142015036) has the molecular formula C29H36FN3O2 and a molecular weight of 477.62 g/mol. Its IUPAC name is [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone
• PubChem CID: 142015036
• Molecular Formula: C29H36FN3O2
• Molecular Weight: 477.62 g/mol
• Exact Mass: 477.28
• IUPAC Name: [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone
• SMILES: COCCCn1ccc2cccc(C(=O)N3CC[C@H](CN4CCC(c5ccc(F)cc5)CC4)C3)c21
• InChI: InChI=1S/C29H36FN3O2/c1-35-19-3-14-32-18-13-25-4-2-5-27(28(25)32)29(34)33-17-10-22(21-33)20-31-15-11-24(12-16-31)23-6-8-26(30)9-7-23/h2,4-9,13,18,22,24H,3,10-12,14-17,19-21H2,1H3/t22-/m1/s1
• InChIKey: CMJGSCKTZHUPJN-JOCHJYFZSA-N
• XLogP: 5.16
• TPSA: 37.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.62
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone?

The IUPAC name of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone (CID 142015036) is [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone.

What is the SMILES notation for [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone?

The canonical SMILES for [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone is COCCCn1ccc2cccc(C(=O)N3CC[C@H](CN4CCC(c5ccc(F)cc5)CC4)C3)c21.

What is the InChIKey of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone?

The InChIKey is CMJGSCKTZHUPJN-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H36FN3O2/c1-35-19-3-14-32-18-13-25-4-2-5-27(28(25)32)29(34)33-17-10-22(21-33)20-31-15-11-24(12-16-31)23-6-8-26(30)9-7-23/h2,4-9,13,18,22,24H,3,10-12,14-17,19-21H2,1H3/t22-/m1/s1.

What are the key properties of [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone?

[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone has a molecular weight of 477.62 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone is sourced from PubChem (CID 142015036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).