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

C31H27FN2O4S — CID 170295093

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

3-(2-butoxy-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride (PubChem CID 170295093) has the molecular formula C31H27FN2O4S and a molecular weight of 542.63 g/mol. Its IUPAC name is 3-(2-butoxy-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-(2-butoxy-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
• PubChem CID: 170295093
• Molecular Formula: C31H27FN2O4S
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.17
• IUPAC Name: 3-(2-butoxy-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
• SMILES: C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCCCC)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CCC1
• InChI: InChI=1S/C31H27FN2O4S/c1-3-5-14-38-28-18-25-27(17-24(28)20-8-6-11-22(16-20)39(32,36)37)34(21-9-7-10-21)31-29(30(25)35)23-13-12-19(4-2)15-26(23)33-31/h2,6,8,11-13,15-18,21,33H,3,5,7,9-10,14H2,1H3
• InChIKey: IQHBBDHZOOMFIG-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxy-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride?

The IUPAC name of 3-(2-butoxy-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride (CID 170295093) is 3-(2-butoxy-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride.

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

The canonical SMILES for 3-(2-butoxy-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCCCC)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CCC1.

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

The InChIKey is IQHBBDHZOOMFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O4S/c1-3-5-14-38-28-18-25-27(17-24(28)20-8-6-11-22(16-20)39(32,36)37)34(21-9-7-10-21)31-29(30(25)35)23-13-12-19(4-2)15-26(23)33-31/h2,6,8,11-13,15-18,21,33H,3,5,7,9-10,14H2,1H3.

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

3-(2-butoxy-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride has a molecular weight of 542.63 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-butoxy-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride is sourced from PubChem (CID 170295093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).