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

C24H16FN3O5S — CID 170295559

IUPAC8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline
SMILESC#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OC)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1C
InChIInChI=1S/C24H16FN3O5S/c1-4-13-5-6-16-19(7-13)27-24-22(16)23(29)18-10-21(32-3)17(9-20(18)28(24)2)14-8-15(12-26-11-14)33-34(25,30)31/h1,5-12,27H,2-3H3
InChIKeyNCOATDXVAUZEMD-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.82
Rot. Bonds4

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

8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline (PubChem CID 170295559) has the molecular formula C24H16FN3O5S and a molecular weight of 477.47 g/mol. Its IUPAC name is 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline.

Molecular Properties

Compound Name8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline
PubChem CID170295559
Molecular FormulaC24H16FN3O5S
Molecular Weight477.47 g/mol
Exact Mass477.08
IUPAC Name8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline
SMILESC#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OC)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1C
InChIInChI=1S/C24H16FN3O5S/c1-4-13-5-6-16-19(7-13)27-24-22(16)23(29)18-10-21(32-3)17(9-20(18)28(24)2)14-8-15(12-26-11-14)33-34(25,30)31/h1,5-12,27H,2-3H3
InChIKeyNCOATDXVAUZEMD-UHFFFAOYSA-N
XLogP3.82
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline?
The IUPAC name of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline (CID 170295559) is 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline.
What is the SMILES notation for 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline?
The canonical SMILES for 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OC)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1C.
What is the InChIKey of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline?
The InChIKey is NCOATDXVAUZEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O5S/c1-4-13-5-6-16-19(7-13)27-24-22(16)23(29)18-10-21(32-3)17(9-20(18)28(24)2)14-8-15(12-26-11-14)33-34(25,30)31/h1,5-12,27H,2-3H3.
What are the key properties of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline?
8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline has a molecular weight of 477.47 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-2-methoxy-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170295559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).