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

C26H17F4N3O3S — CID 170295945

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

3-[8-cyano-11-oxo-5-propan-2-yl-2-(trifluoromethyl)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (PubChem CID 170295945) has the molecular formula C26H17F4N3O3S and a molecular weight of 527.50 g/mol. Its IUPAC name is 3-[8-cyano-11-oxo-5-propan-2-yl-2-(trifluoromethyl)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-[8-cyano-11-oxo-5-propan-2-yl-2-(trifluoromethyl)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• PubChem CID: 170295945
• Molecular Formula: C26H17F4N3O3S
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.09
• IUPAC Name: 3-[8-cyano-11-oxo-5-propan-2-yl-2-(trifluoromethyl)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• SMILES: CC(C)n1c2cc(-c3cccc(S(=O)(=O)F)c3)c(C(F)(F)F)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21
• InChI: InChI=1S/C26H17F4N3O3S/c1-13(2)33-22-11-18(15-4-3-5-16(9-15)37(30,35)36)20(26(27,28)29)10-19(22)24(34)23-17-7-6-14(12-31)8-21(17)32-25(23)33/h3-11,13,32H,1-2H3
• InChIKey: PDTDYZJNMWUMFQ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 95.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[8-cyano-11-oxo-5-propan-2-yl-2-(trifluoromethyl)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (CID 170295945) is 3-[8-cyano-11-oxo-5-propan-2-yl-2-(trifluoromethyl)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

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

The canonical SMILES for 3-[8-cyano-11-oxo-5-propan-2-yl-2-(trifluoromethyl)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is CC(C)n1c2cc(-c3cccc(S(=O)(=O)F)c3)c(C(F)(F)F)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21.

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

The InChIKey is PDTDYZJNMWUMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N3O3S/c1-13(2)33-22-11-18(15-4-3-5-16(9-15)37(30,35)36)20(26(27,28)29)10-19(22)24(34)23-17-7-6-14(12-31)8-21(17)32-25(23)33/h3-11,13,32H,1-2H3.

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

3-[8-cyano-11-oxo-5-propan-2-yl-2-(trifluoromethyl)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride has a molecular weight of 527.50 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-cyano-11-oxo-5-propan-2-yl-2-(trifluoromethyl)-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 170295945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).