5-[8-ethynyl-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride

C28H22FN3O4S — CID 170295525

About 5-[8-ethynyl-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride

5-[8-ethynyl-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride (PubChem CID 170295525) has the molecular formula C28H22FN3O4S and a molecular weight of 515.57 g/mol. Its IUPAC name is 5-[8-ethynyl-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride.

Molecular Properties

• Compound Name: 5-[8-ethynyl-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride
• PubChem CID: 170295525
• Molecular Formula: C28H22FN3O4S
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.13
• IUPAC Name: 5-[8-ethynyl-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride
• SMILES: C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(C)c(-c3cncc(S(=O)(=O)F)c3)cc2n1C1CCOCC1
• InChI: InChI=1S/C28H22FN3O4S/c1-3-17-4-5-21-24(11-17)31-28-26(21)27(33)23-10-16(2)22(18-12-20(15-30-14-18)37(29,34)35)13-25(23)32(28)19-6-8-36-9-7-19/h1,4-5,10-15,19,31H,6-9H2,2H3
• InChIKey: UMHHCRKRKUMVAM-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[8-ethynyl-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

The IUPAC name of 5-[8-ethynyl-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride (CID 170295525) is 5-[8-ethynyl-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride.

What is the SMILES notation for 5-[8-ethynyl-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

The canonical SMILES for 5-[8-ethynyl-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(C)c(-c3cncc(S(=O)(=O)F)c3)cc2n1C1CCOCC1.

What is the InChIKey of 5-[8-ethynyl-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

The InChIKey is UMHHCRKRKUMVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O4S/c1-3-17-4-5-21-24(11-17)31-28-26(21)27(33)23-10-16(2)22(18-12-20(15-30-14-18)37(29,34)35)13-25(23)32(28)19-6-8-36-9-7-19/h1,4-5,10-15,19,31H,6-9H2,2H3.

What are the key properties of 5-[8-ethynyl-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?

5-[8-ethynyl-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride has a molecular weight of 515.57 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-ethynyl-2-methyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride is sourced from PubChem (CID 170295525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).