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

C27H22FN3O3S — CID 170296008

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

3-(8-cyano-5-ethyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride (PubChem CID 170296008) has the molecular formula C27H22FN3O3S and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-(8-cyano-5-ethyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-(8-cyano-5-ethyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
• PubChem CID: 170296008
• Molecular Formula: C27H22FN3O3S
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.14
• IUPAC Name: 3-(8-cyano-5-ethyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
• SMILES: CCn1c2cc(-c3cccc(S(=O)(=O)F)c3)c(C(C)C)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21
• InChI: InChI=1S/C27H22FN3O3S/c1-4-31-24-13-21(17-6-5-7-18(11-17)35(28,33)34)20(15(2)3)12-22(24)26(32)25-19-9-8-16(14-29)10-23(19)30-27(25)31/h5-13,15,30H,4H2,1-3H3
• InChIKey: BEMWCKKOTULUDU-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 95.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(8-cyano-5-ethyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride (CID 170296008) is 3-(8-cyano-5-ethyl-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-ethyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride?

The canonical SMILES for 3-(8-cyano-5-ethyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride is CCn1c2cc(-c3cccc(S(=O)(=O)F)c3)c(C(C)C)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21.

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

The InChIKey is BEMWCKKOTULUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3S/c1-4-31-24-13-21(17-6-5-7-18(11-17)35(28,33)34)20(15(2)3)12-22(24)26(32)25-19-9-8-16(14-29)10-23(19)30-27(25)31/h5-13,15,30H,4H2,1-3H3.

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

3-(8-cyano-5-ethyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride has a molecular weight of 487.56 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(8-cyano-5-ethyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride is sourced from PubChem (CID 170296008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).