3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-[4-(methylamino)phenyl]phenyl]butan-1-one

C34H41FN4O2 — CID 75241945

About 3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-[4-(methylamino)phenyl]phenyl]butan-1-one

3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-[4-(methylamino)phenyl]phenyl]butan-1-one (PubChem CID 75241945) has the molecular formula C34H41FN4O2 and a molecular weight of 556.73 g/mol. Its IUPAC name is 3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-[4-(methylamino)phenyl]phenyl]butan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-[4-(methylamino)phenyl]phenyl]butan-1-one
• PubChem CID: 75241945
• Molecular Formula: C34H41FN4O2
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.32
• IUPAC Name: 3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-[4-(methylamino)phenyl]phenyl]butan-1-one
• SMILES: CNc1ccc(-c2ccc(CC(N)CC(=O)N3CCCC(c4cc5c(F)cccc5n4CCCOC)C3)cc2)cc1
• InChI: InChI=1S/C34H41FN4O2/c1-37-29-15-13-26(14-16-29)25-11-9-24(10-12-25)20-28(36)21-34(40)38-17-4-6-27(23-38)33-22-30-31(35)7-3-8-32(30)39(33)18-5-19-41-2/h3,7-16,22,27-28,37H,4-6,17-21,23,36H2,1-2H3
• InChIKey: FMBVLHJNASNLKT-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 72.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-[4-(methylamino)phenyl]phenyl]butan-1-one?

The IUPAC name of 3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-[4-(methylamino)phenyl]phenyl]butan-1-one (CID 75241945) is 3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-[4-(methylamino)phenyl]phenyl]butan-1-one.

What is the SMILES notation for 3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-[4-(methylamino)phenyl]phenyl]butan-1-one?

The canonical SMILES for 3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-[4-(methylamino)phenyl]phenyl]butan-1-one is CNc1ccc(-c2ccc(CC(N)CC(=O)N3CCCC(c4cc5c(F)cccc5n4CCCOC)C3)cc2)cc1.

What is the InChIKey of 3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-[4-(methylamino)phenyl]phenyl]butan-1-one?

The InChIKey is FMBVLHJNASNLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN4O2/c1-37-29-15-13-26(14-16-29)25-11-9-24(10-12-25)20-28(36)21-34(40)38-17-4-6-27(23-38)33-22-30-31(35)7-3-8-32(30)39(33)18-5-19-41-2/h3,7-16,22,27-28,37H,4-6,17-21,23,36H2,1-2H3.

What are the key properties of 3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-[4-(methylamino)phenyl]phenyl]butan-1-one?

3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-[4-(methylamino)phenyl]phenyl]butan-1-one has a molecular weight of 556.73 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-[4-(methylamino)phenyl]phenyl]butan-1-one is sourced from PubChem (CID 75241945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).