1-(3-methoxypropyl)-6-[2-oxo-2-[1-(2-oxochromen-6-yl)sulfonylpiperidin-3-yl]ethyl]benzo[cd]indol-2-one

C31H30N2O7S — CID 163811069

About 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(2-oxochromen-6-yl)sulfonylpiperidin-3-yl]ethyl]benzo[cd]indol-2-one

1-(3-methoxypropyl)-6-[2-oxo-2-[1-(2-oxochromen-6-yl)sulfonylpiperidin-3-yl]ethyl]benzo[cd]indol-2-one (PubChem CID 163811069) has the molecular formula C31H30N2O7S and a molecular weight of 574.66 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(2-oxochromen-6-yl)sulfonylpiperidin-3-yl]ethyl]benzo[cd]indol-2-one.

Molecular Properties

• Compound Name: 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(2-oxochromen-6-yl)sulfonylpiperidin-3-yl]ethyl]benzo[cd]indol-2-one
• PubChem CID: 163811069
• Molecular Formula: C31H30N2O7S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.18
• IUPAC Name: 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(2-oxochromen-6-yl)sulfonylpiperidin-3-yl]ethyl]benzo[cd]indol-2-one
• SMILES: COCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5ccc6oc(=O)ccc6c5)C4)ccc1c23
• InChI: InChI=1S/C31H30N2O7S/c1-39-16-4-15-33-26-11-8-20(24-6-2-7-25(30(24)26)31(33)36)18-27(34)22-5-3-14-32(19-22)41(37,38)23-10-12-28-21(17-23)9-13-29(35)40-28/h2,6-13,17,22H,3-5,14-16,18-19H2,1H3
• InChIKey: NNHHPELTQQLQTQ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 114.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(2-oxochromen-6-yl)sulfonylpiperidin-3-yl]ethyl]benzo[cd]indol-2-one?

The IUPAC name of 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(2-oxochromen-6-yl)sulfonylpiperidin-3-yl]ethyl]benzo[cd]indol-2-one (CID 163811069) is 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(2-oxochromen-6-yl)sulfonylpiperidin-3-yl]ethyl]benzo[cd]indol-2-one.

What is the SMILES notation for 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(2-oxochromen-6-yl)sulfonylpiperidin-3-yl]ethyl]benzo[cd]indol-2-one?

The canonical SMILES for 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(2-oxochromen-6-yl)sulfonylpiperidin-3-yl]ethyl]benzo[cd]indol-2-one is COCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5ccc6oc(=O)ccc6c5)C4)ccc1c23.

What is the InChIKey of 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(2-oxochromen-6-yl)sulfonylpiperidin-3-yl]ethyl]benzo[cd]indol-2-one?

The InChIKey is NNHHPELTQQLQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O7S/c1-39-16-4-15-33-26-11-8-20(24-6-2-7-25(30(24)26)31(33)36)18-27(34)22-5-3-14-32(19-22)41(37,38)23-10-12-28-21(17-23)9-13-29(35)40-28/h2,6-13,17,22H,3-5,14-16,18-19H2,1H3.

What are the key properties of 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(2-oxochromen-6-yl)sulfonylpiperidin-3-yl]ethyl]benzo[cd]indol-2-one?

1-(3-methoxypropyl)-6-[2-oxo-2-[1-(2-oxochromen-6-yl)sulfonylpiperidin-3-yl]ethyl]benzo[cd]indol-2-one has a molecular weight of 574.66 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxypropyl)-6-[2-oxo-2-[1-(2-oxochromen-6-yl)sulfonylpiperidin-3-yl]ethyl]benzo[cd]indol-2-one is sourced from PubChem (CID 163811069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).