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

C30H26FN3O4S — CID 170296574

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

3-[8-cyano-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (PubChem CID 170296574) has the molecular formula C30H26FN3O4S and a molecular weight of 543.62 g/mol. Its IUPAC name is 3-[8-cyano-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-[8-cyano-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• PubChem CID: 170296574
• Molecular Formula: C30H26FN3O4S
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.16
• IUPAC Name: 3-[8-cyano-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• SMILES: CC(C)c1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCOCC3)c2cc1-c1cccc(S(=O)(=O)F)c1
• InChI: InChI=1S/C30H26FN3O4S/c1-17(2)23-14-25-27(15-24(23)19-4-3-5-21(13-19)39(31,36)37)34(20-8-10-38-11-9-20)30-28(29(25)35)22-7-6-18(16-32)12-26(22)33-30/h3-7,12-15,17,20,33H,8-11H2,1-2H3
• InChIKey: BIGLDDQUIAMQAY-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[8-cyano-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (CID 170296574) is 3-[8-cyano-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

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

The canonical SMILES for 3-[8-cyano-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is CC(C)c1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CCOCC3)c2cc1-c1cccc(S(=O)(=O)F)c1.

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

The InChIKey is BIGLDDQUIAMQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O4S/c1-17(2)23-14-25-27(15-24(23)19-4-3-5-21(13-19)39(31,36)37)34(20-8-10-38-11-9-20)30-28(29(25)35)22-7-6-18(16-32)12-26(22)33-30/h3-7,12-15,17,20,33H,8-11H2,1-2H3.

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

3-[8-cyano-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride has a molecular weight of 543.62 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-cyano-5-(oxan-4-yl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 170296574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).