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

C31H28FN3O5S — CID 170295534

IUPAC5-[8-ethynyl-2-(2-methylpropoxy)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride
SMILESC#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC(C)C)c(-c3cncc(S(=O)(=O)F)c3)cc2n1C1CCOCC1
InChIInChI=1S/C31H28FN3O5S/c1-4-19-5-6-23-26(11-19)34-31-29(23)30(36)25-14-28(40-17-18(2)3)24(20-12-22(16-33-15-20)41(32,37)38)13-27(25)35(31)21-7-9-39-10-8-21/h1,5-6,11-16,18,21,34H,7-10,17H2,2-3H3
InChIKeyKFWZJSQGQKRTLU-UHFFFAOYSA-N
MW573.65 g/mol
LogP5.72
Rot. Bonds6

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

5-[8-ethynyl-2-(2-methylpropoxy)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride (PubChem CID 170295534) has the molecular formula C31H28FN3O5S and a molecular weight of 573.65 g/mol. Its IUPAC name is 5-[8-ethynyl-2-(2-methylpropoxy)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-[8-ethynyl-2-(2-methylpropoxy)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride
PubChem CID170295534
Molecular FormulaC31H28FN3O5S
Molecular Weight573.65 g/mol
Exact Mass573.17
IUPAC Name5-[8-ethynyl-2-(2-methylpropoxy)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride
SMILESC#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC(C)C)c(-c3cncc(S(=O)(=O)F)c3)cc2n1C1CCOCC1
InChIInChI=1S/C31H28FN3O5S/c1-4-19-5-6-23-26(11-19)34-31-29(23)30(36)25-14-28(40-17-18(2)3)24(20-12-22(16-33-15-20)41(32,37)38)13-27(25)35(31)21-7-9-39-10-8-21/h1,5-6,11-16,18,21,34H,7-10,17H2,2-3H3
InChIKeyKFWZJSQGQKRTLU-UHFFFAOYSA-N
XLogP5.72
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[8-ethynyl-2-(2-methylpropoxy)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?
The IUPAC name of 5-[8-ethynyl-2-(2-methylpropoxy)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride (CID 170295534) is 5-[8-ethynyl-2-(2-methylpropoxy)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride.
What is the SMILES notation for 5-[8-ethynyl-2-(2-methylpropoxy)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?
The canonical SMILES for 5-[8-ethynyl-2-(2-methylpropoxy)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OCC(C)C)c(-c3cncc(S(=O)(=O)F)c3)cc2n1C1CCOCC1.
What is the InChIKey of 5-[8-ethynyl-2-(2-methylpropoxy)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?
The InChIKey is KFWZJSQGQKRTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O5S/c1-4-19-5-6-23-26(11-19)34-31-29(23)30(36)25-14-28(40-17-18(2)3)24(20-12-22(16-33-15-20)41(32,37)38)13-27(25)35(31)21-7-9-39-10-8-21/h1,5-6,11-16,18,21,34H,7-10,17H2,2-3H3.
What are the key properties of 5-[8-ethynyl-2-(2-methylpropoxy)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride?
5-[8-ethynyl-2-(2-methylpropoxy)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride has a molecular weight of 573.65 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-ethynyl-2-(2-methylpropoxy)-5-(oxan-4-yl)-11-oxo-6H-indolo[2,3-b]quinolin-3-yl]pyridine-3-sulfonyl fluoride is sourced from PubChem (CID 170295534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).