8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinoline

About 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinoline

8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinoline (PubChem CID 170295652) has the molecular formula C27H21FN4O5S and a molecular weight of 532.55 g/mol. Its IUPAC name is 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinoline.

Molecular Properties

Compound Name	8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinoline
PubChem CID	170295652
Molecular Formula	C27H21FN4O5S
Molecular Weight	532.55 g/mol
Exact Mass	532.12
IUPAC Name	8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinoline
SMILES	C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OC)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1C1CN(C)C1
InChI	InChI=1S/C27H21FN4O5S/c1-4-15-5-6-19-22(7-15)30-27-25(19)26(33)21-10-24(36-3)20(9-23(21)32(27)17-13-31(2)14-17)16-8-18(12-29-11-16)37-38(28,34)35/h1,5-12,17,30H,13-14H2,2-3H3
InChIKey	JAEXEOFFCBAPQN-UHFFFAOYSA-N
XLogP	3.77
TPSA	106.52 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinoline?

The IUPAC name of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinoline (CID 170295652) is 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinoline.

What is the SMILES notation for 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinoline?

The canonical SMILES for 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinoline is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OC)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1C1CN(C)C1.

What is the InChIKey of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinoline?

The InChIKey is JAEXEOFFCBAPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O5S/c1-4-15-5-6-19-22(7-15)30-27-25(19)26(33)21-10-24(36-3)20(9-23(21)32(27)17-13-31(2)14-17)16-8-18(12-29-11-16)37-38(28,34)35/h1,5-12,17,30H,13-14H2,2-3H3.

What are the key properties of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinoline?

8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinoline has a molecular weight of 532.55 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-(1-methylazetidin-3-yl)-11-oxo-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170295652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).