6-[2-[1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one

C62H62F2N4O10S2 — CID 163860228

About 6-[2-[1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one

6-[2-[1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one (PubChem CID 163860228) has the molecular formula C62H62F2N4O10S2 and a molecular weight of 1125.33 g/mol. Its IUPAC name is 6-[2-[1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one.

Molecular Properties

• Compound Name: 6-[2-[1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
• PubChem CID: 163860228
• Molecular Formula: C62H62F2N4O10S2
• Molecular Weight: 1125.33 g/mol
• Exact Mass: 1124.39
• IUPAC Name: 6-[2-[1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
• SMILES: COCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5ccc(-c6ccc(F)cc6)cc5)C4)ccc1c23.COCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5cccc(F)c5)C4)ccc1c23
• InChI: InChI=1S/C34H33FN2O5S.C28H29FN2O5S/c1-42-20-4-19-37-31-17-12-25(29-6-2-7-30(33(29)31)34(37)39)21-32(38)26-5-3-18-36(22-26)43(40,41)28-15-10-24(11-16-28)23-8-13-27(35)14-9-23;1-36-15-5-14-31-25-12-11-19(23-9-3-10-24(27(23)25)28(31)33)16-26(32)20-6-4-13-30(18-20)37(34,35)22-8-2-7-21(29)17-22/h2,6-17,26H,3-5,18-22H2,1H3;2-3,7-12,17,20H,4-6,13-16,18H2,1H3
• InChIKey: PBVSTZSYUFXXHQ-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 167.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.33
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?

The IUPAC name of 6-[2-[1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one (CID 163860228) is 6-[2-[1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one.

What is the SMILES notation for 6-[2-[1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?

The canonical SMILES for 6-[2-[1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one is COCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5ccc(-c6ccc(F)cc6)cc5)C4)ccc1c23.COCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5cccc(F)c5)C4)ccc1c23.

What is the InChIKey of 6-[2-[1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?

The InChIKey is PBVSTZSYUFXXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN2O5S.C28H29FN2O5S/c1-42-20-4-19-37-31-17-12-25(29-6-2-7-30(33(29)31)34(37)39)21-32(38)26-5-3-18-36(22-26)43(40,41)28-15-10-24(11-16-28)23-8-13-27(35)14-9-23;1-36-15-5-14-31-25-12-11-19(23-9-3-10-24(27(23)25)28(31)33)16-26(32)20-6-4-13-30(18-20)37(34,35)22-8-2-7-21(29)17-22/h2,6-17,26H,3-5,18-22H2,1H3;2-3,7-12,17,20H,4-6,13-16,18H2,1H3.

What are the key properties of 6-[2-[1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?

6-[2-[1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one has a molecular weight of 1125.33 g/mol, XLogP of 10.04, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one is sourced from PubChem (CID 163860228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).