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

C29H23FN2O4S — CID 170295091

IUPAC3-(5-cyclobutyl-2-ethoxy-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
SMILESC#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CCC1
InChIInChI=1S/C29H23FN2O4S/c1-3-17-11-12-21-24(13-17)31-29-27(21)28(33)23-16-26(36-4-2)22(15-25(23)32(29)19-8-6-9-19)18-7-5-10-20(14-18)37(30,34)35/h1,5,7,10-16,19,31H,4,6,8-9H2,2H3
InChIKeyHIHPFQQFMSPBRH-UHFFFAOYSA-N
MW514.58 g/mol
LogP6.07
Rot. Bonds5

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

3-(5-cyclobutyl-2-ethoxy-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride (PubChem CID 170295091) has the molecular formula C29H23FN2O4S and a molecular weight of 514.58 g/mol. Its IUPAC name is 3-(5-cyclobutyl-2-ethoxy-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-(5-cyclobutyl-2-ethoxy-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
PubChem CID170295091
Molecular FormulaC29H23FN2O4S
Molecular Weight514.58 g/mol
Exact Mass514.14
IUPAC Name3-(5-cyclobutyl-2-ethoxy-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
SMILESC#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CCC1
InChIInChI=1S/C29H23FN2O4S/c1-3-17-11-12-21-24(13-17)31-29-27(21)28(33)23-16-26(36-4-2)22(15-25(23)32(29)19-8-6-9-19)18-7-5-10-20(14-18)37(30,34)35/h1,5,7,10-16,19,31H,4,6,8-9H2,2H3
InChIKeyHIHPFQQFMSPBRH-UHFFFAOYSA-N
XLogP6.07
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 56.07
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-(5-cyclobutyl-2-ethoxy-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride?
The IUPAC name of 3-(5-cyclobutyl-2-ethoxy-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride (CID 170295091) is 3-(5-cyclobutyl-2-ethoxy-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride.
What is the SMILES notation for 3-(5-cyclobutyl-2-ethoxy-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride?
The canonical SMILES for 3-(5-cyclobutyl-2-ethoxy-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CCC1.
What is the InChIKey of 3-(5-cyclobutyl-2-ethoxy-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride?
The InChIKey is HIHPFQQFMSPBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O4S/c1-3-17-11-12-21-24(13-17)31-29-27(21)28(33)23-16-26(36-4-2)22(15-25(23)32(29)19-8-6-9-19)18-7-5-10-20(14-18)37(30,34)35/h1,5,7,10-16,19,31H,4,6,8-9H2,2H3.
What are the key properties of 3-(5-cyclobutyl-2-ethoxy-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride?
3-(5-cyclobutyl-2-ethoxy-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride has a molecular weight of 514.58 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclobutyl-2-ethoxy-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride is sourced from PubChem (CID 170295091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).