2-butoxy-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline

C32H30FN3O5S — CID 170296914

About 2-butoxy-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline

2-butoxy-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline (PubChem CID 170296914) has the molecular formula C32H30FN3O5S and a molecular weight of 587.67 g/mol. Its IUPAC name is 2-butoxy-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline.

Molecular Properties

• Compound Name: 2-butoxy-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
• PubChem CID: 170296914
• Molecular Formula: C32H30FN3O5S
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.19
• IUPAC Name: 2-butoxy-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
• SMILES: CCCCOc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCCCC3)c2cc1-c1cccc(OS(=O)(=O)F)c1
• InChI: InChI=1S/C32H30FN3O5S/c1-2-3-14-40-29-18-26-28(17-25(29)21-8-7-11-23(16-21)41-42(33,38)39)36(22-9-5-4-6-10-22)32-30(31(26)37)24-13-12-20(19-34)15-27(24)35-32/h7-8,11-13,15-18,22,35H,2-6,9-10,14H2,1H3
• InChIKey: UOHGYHQBYPBCNZ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 114.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?

The IUPAC name of 2-butoxy-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline (CID 170296914) is 2-butoxy-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline.

What is the SMILES notation for 2-butoxy-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?

The canonical SMILES for 2-butoxy-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline is CCCCOc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCCCC3)c2cc1-c1cccc(OS(=O)(=O)F)c1.

What is the InChIKey of 2-butoxy-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?

The InChIKey is UOHGYHQBYPBCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O5S/c1-2-3-14-40-29-18-26-28(17-25(29)21-8-7-11-23(16-21)41-42(33,38)39)36(22-9-5-4-6-10-22)32-30(31(26)37)24-13-12-20(19-34)15-27(24)35-32/h7-8,11-13,15-18,22,35H,2-6,9-10,14H2,1H3.

What are the key properties of 2-butoxy-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?

2-butoxy-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline has a molecular weight of 587.67 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butoxy-8-cyano-5-cyclohexyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170296914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).