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

C28H23FN2O3S — CID 170295040

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

3-(5-ethyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride (PubChem CID 170295040) has the molecular formula C28H23FN2O3S and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-(5-ethyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-(5-ethyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
• PubChem CID: 170295040
• Molecular Formula: C28H23FN2O3S
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.14
• IUPAC Name: 3-(5-ethyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
• SMILES: C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(C(C)C)c(-c3cccc(S(=O)(=O)F)c3)cc2n1CC
• InChI: InChI=1S/C28H23FN2O3S/c1-5-17-10-11-20-24(12-17)30-28-26(20)27(32)23-14-21(16(3)4)22(15-25(23)31(28)6-2)18-8-7-9-19(13-18)35(29,33)34/h1,7-16,30H,6H2,2-4H3
• InChIKey: ZZVSQADQRBBVCJ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 71.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(5-ethyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride (CID 170295040) is 3-(5-ethyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride.

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

The canonical SMILES for 3-(5-ethyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(C(C)C)c(-c3cccc(S(=O)(=O)F)c3)cc2n1CC.

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

The InChIKey is ZZVSQADQRBBVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O3S/c1-5-17-10-11-20-24(12-17)30-28-26(20)27(32)23-14-21(16(3)4)22(15-25(23)31(28)6-2)18-8-7-9-19(13-18)35(29,33)34/h1,7-16,30H,6H2,2-4H3.

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

3-(5-ethyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride has a molecular weight of 486.57 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-ethyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride is sourced from PubChem (CID 170295040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).