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

C27H22FN3O4S — CID 170295975

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

3-[8-cyano-5-methyl-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (PubChem CID 170295975) has the molecular formula C27H22FN3O4S and a molecular weight of 503.56 g/mol. Its IUPAC name is 3-[8-cyano-5-methyl-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-[8-cyano-5-methyl-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
• PubChem CID: 170295975
• Molecular Formula: C27H22FN3O4S
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.13
• IUPAC Name: 3-[8-cyano-5-methyl-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(C)c2cc1-c1cccc(S(=O)(=O)F)c1
• InChI: InChI=1S/C27H22FN3O4S/c1-15(2)14-35-24-12-21-23(11-20(24)17-5-4-6-18(10-17)36(28,33)34)31(3)27-25(26(21)32)19-8-7-16(13-29)9-22(19)30-27/h4-12,15,30H,14H2,1-3H3
• InChIKey: SFVHWJFTIOQENI-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[8-cyano-5-methyl-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (CID 170295975) is 3-[8-cyano-5-methyl-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-methyl-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?

The canonical SMILES for 3-[8-cyano-5-methyl-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(C)c2cc1-c1cccc(S(=O)(=O)F)c1.

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

The InChIKey is SFVHWJFTIOQENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O4S/c1-15(2)14-35-24-12-21-23(11-20(24)17-5-4-6-18(10-17)36(28,33)34)31(3)27-25(26(21)32)19-8-7-16(13-29)9-22(19)30-27/h4-12,15,30H,14H2,1-3H3.

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

3-[8-cyano-5-methyl-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride has a molecular weight of 503.56 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-cyano-5-methyl-2-(2-methylpropoxy)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 170295975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).