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

C28H22FN3O3S — CID 170295413

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

5-(5-cyclopropyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride (PubChem CID 170295413) has the molecular formula C28H22FN3O3S and a molecular weight of 499.57 g/mol. Its IUPAC name is 5-(5-cyclopropyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride.

Molecular Properties

• Compound Name: 5-(5-cyclopropyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride
• PubChem CID: 170295413
• Molecular Formula: C28H22FN3O3S
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.14
• IUPAC Name: 5-(5-cyclopropyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride
• SMILES: C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(C(C)C)c(-c3cncc(S(=O)(=O)F)c3)cc2n1C1CC1
• InChI: InChI=1S/C28H22FN3O3S/c1-4-16-5-8-20-24(9-16)31-28-26(20)27(33)23-11-21(15(2)3)22(12-25(23)32(28)18-6-7-18)17-10-19(14-30-13-17)36(29,34)35/h1,5,8-15,18,31H,6-7H2,2-3H3
• InChIKey: ZPZPPFKPLLLWRT-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 84.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-(5-cyclopropyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride (CID 170295413) is 5-(5-cyclopropyl-8-ethynyl-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-(5-cyclopropyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride?

The canonical SMILES for 5-(5-cyclopropyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(C(C)C)c(-c3cncc(S(=O)(=O)F)c3)cc2n1C1CC1.

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

The InChIKey is ZPZPPFKPLLLWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O3S/c1-4-16-5-8-20-24(9-16)31-28-26(20)27(33)23-11-21(15(2)3)22(12-25(23)32(28)18-6-7-18)17-10-19(14-30-13-17)36(29,34)35/h1,5,8-15,18,31H,6-7H2,2-3H3.

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

5-(5-cyclopropyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride has a molecular weight of 499.57 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-cyclopropyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)pyridine-3-sulfonyl fluoride is sourced from PubChem (CID 170295413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).