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

C31H27FN2O3S — CID 170295088

IUPAC3-(2-butyl-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
SMILESC#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(CCCC)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CCC1
InChIInChI=1S/C31H27FN2O3S/c1-3-5-8-21-17-26-28(18-25(21)20-9-6-12-23(16-20)38(32,36)37)34(22-10-7-11-22)31-29(30(26)35)24-14-13-19(4-2)15-27(24)33-31/h2,6,9,12-18,22,33H,3,5,7-8,10-11H2,1H3
InChIKeyNJKPZSJIBHSLDX-UHFFFAOYSA-N
MW526.63 g/mol
LogP7.01
Rot. Bonds6

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

3-(2-butyl-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride (PubChem CID 170295088) has the molecular formula C31H27FN2O3S and a molecular weight of 526.63 g/mol. Its IUPAC name is 3-(2-butyl-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-(2-butyl-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
PubChem CID170295088
Molecular FormulaC31H27FN2O3S
Molecular Weight526.63 g/mol
Exact Mass526.17
IUPAC Name3-(2-butyl-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
SMILESC#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(CCCC)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CCC1
InChIInChI=1S/C31H27FN2O3S/c1-3-5-8-21-17-26-28(18-25(21)20-9-6-12-23(16-20)38(32,36)37)34(22-10-7-11-22)31-29(30(26)35)24-14-13-19(4-2)15-27(24)33-31/h2,6,9,12-18,22,33H,3,5,7-8,10-11H2,1H3
InChIKeyNJKPZSJIBHSLDX-UHFFFAOYSA-N
XLogP7.01
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butyl-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride?
The IUPAC name of 3-(2-butyl-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride (CID 170295088) is 3-(2-butyl-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride.
What is the SMILES notation for 3-(2-butyl-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride?
The canonical SMILES for 3-(2-butyl-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(CCCC)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CCC1.
What is the InChIKey of 3-(2-butyl-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride?
The InChIKey is NJKPZSJIBHSLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O3S/c1-3-5-8-21-17-26-28(18-25(21)20-9-6-12-23(16-20)38(32,36)37)34(22-10-7-11-22)31-29(30(26)35)24-14-13-19(4-2)15-27(24)33-31/h2,6,9,12-18,22,33H,3,5,7-8,10-11H2,1H3.
What are the key properties of 3-(2-butyl-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride?
3-(2-butyl-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride has a molecular weight of 526.63 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyl-5-cyclobutyl-8-ethynyl-11-oxo-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride is sourced from PubChem (CID 170295088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).