5-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinoline

C28H23FN2O4S — CID 170295231

IUPAC5-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinoline
SMILESC#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(C(C)C)c(-c3cccc(OS(=O)(=O)F)c3)cc2n1CC
InChIInChI=1S/C28H23FN2O4S/c1-5-17-10-11-20-24(12-17)30-28-26(20)27(32)23-14-21(16(3)4)22(15-25(23)31(28)6-2)18-8-7-9-19(13-18)35-36(29,33)34/h1,7-16,30H,6H2,2-4H3
InChIKeyFKBBSOZQKOCDOF-UHFFFAOYSA-N
MW502.57 g/mol
LogP6.02
Rot. Bonds5

About 5-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinoline

5-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinoline (PubChem CID 170295231) has the molecular formula C28H23FN2O4S and a molecular weight of 502.57 g/mol. Its IUPAC name is 5-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinoline.

Molecular Properties

Compound Name5-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinoline
PubChem CID170295231
Molecular FormulaC28H23FN2O4S
Molecular Weight502.57 g/mol
Exact Mass502.14
IUPAC Name5-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinoline
SMILESC#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(C(C)C)c(-c3cccc(OS(=O)(=O)F)c3)cc2n1CC
InChIInChI=1S/C28H23FN2O4S/c1-5-17-10-11-20-24(12-17)30-28-26(20)27(32)23-14-21(16(3)4)22(15-25(23)31(28)6-2)18-8-7-9-19(13-18)35-36(29,33)34/h1,7-16,30H,6H2,2-4H3
InChIKeyFKBBSOZQKOCDOF-UHFFFAOYSA-N
XLogP6.02
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinoline?
The IUPAC name of 5-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinoline (CID 170295231) is 5-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinoline.
What is the SMILES notation for 5-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinoline?
The canonical SMILES for 5-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinoline is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(C(C)C)c(-c3cccc(OS(=O)(=O)F)c3)cc2n1CC.
What is the InChIKey of 5-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinoline?
The InChIKey is FKBBSOZQKOCDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O4S/c1-5-17-10-11-20-24(12-17)30-28-26(20)27(32)23-14-21(16(3)4)22(15-25(23)31(28)6-2)18-8-7-9-19(13-18)35-36(29,33)34/h1,7-16,30H,6H2,2-4H3.
What are the key properties of 5-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinoline?
5-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinoline has a molecular weight of 502.57 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170295231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).