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

C30H25FN2O4S — CID 170295184

IUPAC3-[2-ethyl-8-ethynyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
SMILESC#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(CC)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CCOCC1
InChIInChI=1S/C30H25FN2O4S/c1-3-18-8-9-23-26(14-18)32-30-28(23)29(34)25-16-19(4-2)24(20-6-5-7-22(15-20)38(31,35)36)17-27(25)33(30)21-10-12-37-13-11-21/h1,5-9,14-17,21,32H,4,10-13H2,2H3
InChIKeyLTZMUXSPMBSPIM-UHFFFAOYSA-N
MW528.61 g/mol
LogP5.86
Rot. Bonds4

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

3-[2-ethyl-8-ethynyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (PubChem CID 170295184) has the molecular formula C30H25FN2O4S and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-[2-ethyl-8-ethynyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[2-ethyl-8-ethynyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
PubChem CID170295184
Molecular FormulaC30H25FN2O4S
Molecular Weight528.61 g/mol
Exact Mass528.15
IUPAC Name3-[2-ethyl-8-ethynyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride
SMILESC#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(CC)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CCOCC1
InChIInChI=1S/C30H25FN2O4S/c1-3-18-8-9-23-26(14-18)32-30-28(23)29(34)25-16-19(4-2)24(20-6-5-7-22(15-20)38(31,35)36)17-27(25)33(30)21-10-12-37-13-11-21/h1,5-9,14-17,21,32H,4,10-13H2,2H3
InChIKeyLTZMUXSPMBSPIM-UHFFFAOYSA-N
XLogP5.86
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.86
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 3-[2-ethyl-8-ethynyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?
The IUPAC name of 3-[2-ethyl-8-ethynyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride (CID 170295184) is 3-[2-ethyl-8-ethynyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[2-ethyl-8-ethynyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[2-ethyl-8-ethynyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(CC)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CCOCC1.
What is the InChIKey of 3-[2-ethyl-8-ethynyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?
The InChIKey is LTZMUXSPMBSPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN2O4S/c1-3-18-8-9-23-26(14-18)32-30-28(23)29(34)25-16-19(4-2)24(20-6-5-7-22(15-20)38(31,35)36)17-27(25)33(30)21-10-12-37-13-11-21/h1,5-9,14-17,21,32H,4,10-13H2,2H3.
What are the key properties of 3-[2-ethyl-8-ethynyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride?
3-[2-ethyl-8-ethynyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride has a molecular weight of 528.61 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-8-ethynyl-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 170295184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).