8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(1-methylpiperidin-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline

About 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(1-methylpiperidin-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline

8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(1-methylpiperidin-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline (PubChem CID 170295696) has the molecular formula C31H29FN4O5S and a molecular weight of 588.66 g/mol. Its IUPAC name is 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(1-methylpiperidin-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline.

Molecular Properties

Compound Name	8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(1-methylpiperidin-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline
PubChem CID	170295696
Molecular Formula	C31H29FN4O5S
Molecular Weight	588.66 g/mol
Exact Mass	588.18
IUPAC Name	8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(1-methylpiperidin-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline
SMILES	C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OC(C)C)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1C1CCN(C)CC1
InChI	InChI=1S/C31H29FN4O5S/c1-5-19-6-7-23-26(12-19)34-31-29(23)30(37)25-15-28(40-18(2)3)24(20-13-22(17-33-16-20)41-42(32,38)39)14-27(25)36(31)21-8-10-35(4)11-9-21/h1,6-7,12-18,21,34H,8-11H2,2-4H3
InChIKey	PITRZDCUOIQHJO-UHFFFAOYSA-N
XLogP	5.33
TPSA	106.52 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(1-methylpiperidin-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline?

The IUPAC name of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(1-methylpiperidin-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline (CID 170295696) is 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(1-methylpiperidin-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline.

What is the SMILES notation for 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(1-methylpiperidin-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline?

The canonical SMILES for 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(1-methylpiperidin-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(OC(C)C)c(-c3cncc(OS(=O)(=O)F)c3)cc2n1C1CCN(C)CC1.

What is the InChIKey of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(1-methylpiperidin-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline?

The InChIKey is PITRZDCUOIQHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O5S/c1-5-19-6-7-23-26(12-19)34-31-29(23)30(37)25-15-28(40-18(2)3)24(20-13-22(17-33-16-20)41-42(32,38)39)14-27(25)36(31)21-8-10-35(4)11-9-21/h1,6-7,12-18,21,34H,8-11H2,2-4H3.

What are the key properties of 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(1-methylpiperidin-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline?

8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(1-methylpiperidin-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline has a molecular weight of 588.66 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethynyl-3-(5-fluorosulfonyloxy-3-pyridinyl)-5-(1-methylpiperidin-4-yl)-11-oxo-2-propan-2-yloxy-6H-indolo[2,3-b]quinoline is sourced from PubChem (CID 170295696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).