1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]

C33H37FN2O — CID 10051533

About 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]

1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 10051533) has the molecular formula C33H37FN2O and a molecular weight of 496.67 g/mol. Its IUPAC name is 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

• Compound Name: 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]
• PubChem CID: 10051533
• Molecular Formula: C33H37FN2O
• Molecular Weight: 496.67 g/mol
• Exact Mass: 496.29
• IUPAC Name: 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]
• SMILES: CC(C)c1ccc2c(c1)C1(CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC1)OC2
• InChI: InChI=1S/C33H37FN2O/c1-24(2)25-10-11-27-23-37-33(31(27)21-25)16-19-35(20-17-33)18-6-5-7-26-22-36(29-14-12-28(34)13-15-29)32-9-4-3-8-30(26)32/h3-4,8-15,21-22,24H,5-7,16-20,23H2,1-2H3
• InChIKey: UGCPUNXFTVSQMP-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.67
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]?

The IUPAC name of 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine] (CID 10051533) is 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine].

What is the SMILES notation for 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]?

The canonical SMILES for 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine] is CC(C)c1ccc2c(c1)C1(CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC1)OC2.

What is the InChIKey of 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]?

The InChIKey is UGCPUNXFTVSQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN2O/c1-24(2)25-10-11-27-23-37-33(31(27)21-25)16-19-35(20-17-33)18-6-5-7-26-22-36(29-14-12-28(34)13-15-29)32-9-4-3-8-30(26)32/h3-4,8-15,21-22,24H,5-7,16-20,23H2,1-2H3.

What are the key properties of 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]?

1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 496.67 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 10051533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).