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

C27H21FN4O3S — CID 170297322

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

5-(8-cyano-5-cyclopropyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride (PubChem CID 170297322) has the molecular formula C27H21FN4O3S and a molecular weight of 500.56 g/mol. Its IUPAC name is 5-(8-cyano-5-cyclopropyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride.

Molecular Properties

• Compound Name: 5-(8-cyano-5-cyclopropyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride
• PubChem CID: 170297322
• Molecular Formula: C27H21FN4O3S
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.13
• IUPAC Name: 5-(8-cyano-5-cyclopropyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride
• SMILES: CC(C)c1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CC3)c2cc1-c1cncc(S(=O)(=O)F)c1
• InChI: InChI=1S/C27H21FN4O3S/c1-14(2)20-9-22-24(10-21(20)16-8-18(13-30-12-16)36(28,34)35)32(17-4-5-17)27-25(26(22)33)19-6-3-15(11-29)7-23(19)31-27/h3,6-10,12-14,17,31H,4-5H2,1-2H3
• InChIKey: KECZBJJVWYVXDV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 108.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(8-cyano-5-cyclopropyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride (CID 170297322) is 5-(8-cyano-5-cyclopropyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride.

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

The canonical SMILES for 5-(8-cyano-5-cyclopropyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride is CC(C)c1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C3CC3)c2cc1-c1cncc(S(=O)(=O)F)c1.

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

The InChIKey is KECZBJJVWYVXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O3S/c1-14(2)20-9-22-24(10-21(20)16-8-18(13-30-12-16)36(28,34)35)32(17-4-5-17)27-25(26(22)33)19-6-3-15(11-29)7-23(19)31-27/h3,6-10,12-14,17,31H,4-5H2,1-2H3.

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

5-(8-cyano-5-cyclopropyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride has a molecular weight of 500.56 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(8-cyano-5-cyclopropyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride is sourced from PubChem (CID 170297322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).