4-[4-[4-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cycloocta-2,4-dien-1-one

C35H41FN2O3 — CID 90711554

About 4-[4-[4-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cycloocta-2,4-dien-1-one

4-[4-[4-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cycloocta-2,4-dien-1-one (PubChem CID 90711554) has the molecular formula C35H41FN2O3 and a molecular weight of 556.72 g/mol. Its IUPAC name is 4-[4-[4-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cycloocta-2,4-dien-1-one.

Molecular Properties

• Compound Name: 4-[4-[4-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cycloocta-2,4-dien-1-one
• PubChem CID: 90711554
• Molecular Formula: C35H41FN2O3
• Molecular Weight: 556.72 g/mol
• Exact Mass: 556.31
• IUPAC Name: 4-[4-[4-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cycloocta-2,4-dien-1-one
• SMILES: COCCCn1c(C2CCCN(C(=O)CCCc3ccc(C4=CCCCC(=O)C=C4)cc3)C2)cc2ccc(F)cc21
• InChI: InChI=1S/C35H41FN2O3/c1-41-22-6-21-38-33(23-29-16-18-31(36)24-34(29)38)30-9-5-20-37(25-30)35(40)11-4-7-26-12-14-28(15-13-26)27-8-2-3-10-32(39)19-17-27/h8,12-19,23-24,30H,2-7,9-11,20-22,25H2,1H3
• InChIKey: JLYSKWCEQVYGAX-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.72
LogP ≤ 5	7.24
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 4-[4-[4-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cycloocta-2,4-dien-1-one?

The IUPAC name of 4-[4-[4-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cycloocta-2,4-dien-1-one (CID 90711554) is 4-[4-[4-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cycloocta-2,4-dien-1-one.

What is the SMILES notation for 4-[4-[4-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cycloocta-2,4-dien-1-one?

The canonical SMILES for 4-[4-[4-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cycloocta-2,4-dien-1-one is COCCCn1c(C2CCCN(C(=O)CCCc3ccc(C4=CCCCC(=O)C=C4)cc3)C2)cc2ccc(F)cc21.

What is the InChIKey of 4-[4-[4-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cycloocta-2,4-dien-1-one?

The InChIKey is JLYSKWCEQVYGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN2O3/c1-41-22-6-21-38-33(23-29-16-18-31(36)24-34(29)38)30-9-5-20-37(25-30)35(40)11-4-7-26-12-14-28(15-13-26)27-8-2-3-10-32(39)19-17-27/h8,12-19,23-24,30H,2-7,9-11,20-22,25H2,1H3.

What are the key properties of 4-[4-[4-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cycloocta-2,4-dien-1-one?

4-[4-[4-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cycloocta-2,4-dien-1-one has a molecular weight of 556.72 g/mol, XLogP of 7.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]cycloocta-2,4-dien-1-one is sourced from PubChem (CID 90711554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).