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

C29H24FN3O4S — CID 170296156

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

3-[8-cyano-5-cyclopropyl-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (PubChem CID 170296156) has the molecular formula C29H24FN3O4S and a molecular weight of 529.59 g/mol. Its IUPAC name is 3-[8-cyano-5-cyclopropyl-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-[8-cyano-5-cyclopropyl-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• PubChem CID: 170296156
• Molecular Formula: C29H24FN3O4S
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.15
• IUPAC Name: 3-[8-cyano-5-cyclopropyl-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• SMILES: CC(C)COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CC3)c2cc1-c1cccc(S(=O)(=O)F)c1
• InChI: InChI=1S/C29H24FN3O4S/c1-16(2)15-37-26-13-23-25(12-22(26)18-4-3-5-20(11-18)38(30,35)36)33(19-7-8-19)29-27(28(23)34)21-9-6-17(14-31)10-24(21)32-29/h3-6,9-13,16,19,32H,7-8,15H2,1-2H3
• InChIKey: ROTGFCIGMHQNBH-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[8-cyano-5-cyclopropyl-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (CID 170296156) is 3-[8-cyano-5-cyclopropyl-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

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

The canonical SMILES for 3-[8-cyano-5-cyclopropyl-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is CC(C)COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CC3)c2cc1-c1cccc(S(=O)(=O)F)c1.

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

The InChIKey is ROTGFCIGMHQNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O4S/c1-16(2)15-37-26-13-23-25(12-22(26)18-4-3-5-20(11-18)38(30,35)36)33(19-7-8-19)29-27(28(23)34)21-9-6-17(14-31)10-24(21)32-29/h3-6,9-13,16,19,32H,7-8,15H2,1-2H3.

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

3-[8-cyano-5-cyclopropyl-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride has a molecular weight of 529.59 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-cyano-5-cyclopropyl-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 170296156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).