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

C27H21FN2O4S — CID 170295229

IUPAC2,5-diethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
SMILESC#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(CC)c(-c3cccc(OS(=O)(=O)F)c3)cc2n1CC
InChIInChI=1S/C27H21FN2O4S/c1-4-16-10-11-20-23(12-16)29-27-25(20)26(31)22-14-17(5-2)21(15-24(22)30(27)6-3)18-8-7-9-19(13-18)34-35(28,32)33/h1,7-15,29H,5-6H2,2-3H3
InChIKeyBEMFVSLCIHRCRC-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.46
Rot. Bonds5

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

2,5-diethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline (PubChem CID 170295229) has the molecular formula C27H21FN2O4S and a molecular weight of 488.54 g/mol. Its IUPAC name is 2,5-diethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline.

Molecular Properties

Compound Name2,5-diethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
PubChem CID170295229
Molecular FormulaC27H21FN2O4S
Molecular Weight488.54 g/mol
Exact Mass488.12
IUPAC Name2,5-diethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
SMILESC#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(CC)c(-c3cccc(OS(=O)(=O)F)c3)cc2n1CC
InChIInChI=1S/C27H21FN2O4S/c1-4-16-10-11-20-23(12-16)29-27-25(20)26(31)22-14-17(5-2)21(15-24(22)30(27)6-3)18-8-7-9-19(13-18)34-35(28,32)33/h1,7-15,29H,5-6H2,2-3H3
InChIKeyBEMFVSLCIHRCRC-UHFFFAOYSA-N
XLogP5.46
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,5-diethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline with MolForge

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Launch Full Analysis

Related Compounds

5-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinoline
CID 170295231
5-(azetidin-3-yl)-2-ethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170295305
8-cyano-5-ethyl-3-(3-fluorosulfonyloxyphenyl)-2-(2-methylpropyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296704
8-cyano-5-ethyl-3-(3-fluorosulfonyloxyphenyl)-2-methyl-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296701
8-cyano-2-ethoxy-5-ethyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296711
5-butyl-2-ethoxy-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170295249
3-(8-cyano-2,5-diethyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
CID 170296007
3-(5-ethyl-8-ethynyl-2-methyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
CID 170295038
2-ethoxy-5-ethyl-8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170295572
8-cyano-5-cyclohexyl-2-ethyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296905
3-(5-ethyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
CID 170295040
2-butyl-8-cyano-3-(3-fluorosulfonyloxyphenyl)-5-methyl-11-oxo-6H-indolo[2,3-b]quinoline
CID 170296652

Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?
The IUPAC name of 2,5-diethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline (CID 170295229) is 2,5-diethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline.
What is the SMILES notation for 2,5-diethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?
The canonical SMILES for 2,5-diethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(CC)c(-c3cccc(OS(=O)(=O)F)c3)cc2n1CC.
What is the InChIKey of 2,5-diethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?
The InChIKey is BEMFVSLCIHRCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O4S/c1-4-16-10-11-20-23(12-16)29-27-25(20)26(31)22-14-17(5-2)21(15-24(22)30(27)6-3)18-8-7-9-19(13-18)34-35(28,32)33/h1,7-15,29H,5-6H2,2-3H3.
What are the key properties of 2,5-diethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline?
2,5-diethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline has a molecular weight of 488.54 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-8-ethynyl-3-(3-fluorosulfonyloxyphenyl)-11-oxo-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170295229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).