3-[2-butoxy-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride

C31H28FN3O5S — CID 170296584

About 3-[2-butoxy-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride

3-[2-butoxy-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (PubChem CID 170296584) has the molecular formula C31H28FN3O5S and a molecular weight of 573.65 g/mol. Its IUPAC name is 3-[2-butoxy-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-[2-butoxy-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• PubChem CID: 170296584
• Molecular Formula: C31H28FN3O5S
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.17
• IUPAC Name: 3-[2-butoxy-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• SMILES: CCCCOc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCOCC3)c2cc1-c1cccc(S(=O)(=O)F)c1
• InChI: InChI=1S/C31H28FN3O5S/c1-2-3-11-40-28-17-25-27(16-24(28)20-5-4-6-22(15-20)41(32,37)38)35(21-9-12-39-13-10-21)31-29(30(25)36)23-8-7-19(18-33)14-26(23)34-31/h4-8,14-17,21,34H,2-3,9-13H2,1H3
• InChIKey: YMTIESLSWMGETI-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 114.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	6.36
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 3-[2-butoxy-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?

The IUPAC name of 3-[2-butoxy-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (CID 170296584) is 3-[2-butoxy-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

What is the SMILES notation for 3-[2-butoxy-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?

The canonical SMILES for 3-[2-butoxy-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is CCCCOc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCOCC3)c2cc1-c1cccc(S(=O)(=O)F)c1.

What is the InChIKey of 3-[2-butoxy-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?

The InChIKey is YMTIESLSWMGETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O5S/c1-2-3-11-40-28-17-25-27(16-24(28)20-5-4-6-22(15-20)41(32,37)38)35(21-9-12-39-13-10-21)31-29(30(25)36)23-8-7-19(18-33)14-26(23)34-31/h4-8,14-17,21,34H,2-3,9-13H2,1H3.

What are the key properties of 3-[2-butoxy-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?

3-[2-butoxy-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride has a molecular weight of 573.65 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-butoxy-8-cyano-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 170296584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).