2-butyl-8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline

C27H22FN3O4S — CID 170296652

About 2-butyl-8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline

2-butyl-8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline (PubChem CID 170296652) has the molecular formula C27H22FN3O4S and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-butyl-8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline.

Molecular Properties

• Compound Name: 2-butyl-8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline
• PubChem CID: 170296652
• Molecular Formula: C27H22FN3O4S
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.13
• IUPAC Name: 2-butyl-8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline
• SMILES: CCCCc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C)c2cc1-c1cccc(OS(=O)(=O)F)c1
• InChI: InChI=1S/C27H22FN3O4S/c1-3-4-6-18-13-22-24(14-21(18)17-7-5-8-19(12-17)35-36(28,33)34)31(2)27-25(26(22)32)20-10-9-16(15-29)11-23(20)30-27/h5,7-14,30H,3-4,6H2,1-2H3
• InChIKey: XPTLSYSYZVCAGA-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-butyl-8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline?

The IUPAC name of 2-butyl-8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline (CID 170296652) is 2-butyl-8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline.

What is the SMILES notation for 2-butyl-8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline?

The canonical SMILES for 2-butyl-8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline is CCCCc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C)c2cc1-c1cccc(OS(=O)(=O)F)c1.

What is the InChIKey of 2-butyl-8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline?

The InChIKey is XPTLSYSYZVCAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O4S/c1-3-4-6-18-13-22-24(14-21(18)17-7-5-8-19(12-17)35-36(28,33)34)31(2)27-25(26(22)32)20-10-9-16(15-29)11-23(20)30-27/h5,7-14,30H,3-4,6H2,1-2H3.

What are the key properties of 2-butyl-8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline?

2-butyl-8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline has a molecular weight of 503.56 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170296652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).