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

C31H27FN2O3S — CID 170295111

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

3-(5-cyclopentyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride (PubChem CID 170295111) has the molecular formula C31H27FN2O3S and a molecular weight of 526.63 g/mol. Its IUPAC name is 3-(5-cyclopentyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 3-(5-cyclopentyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
• PubChem CID: 170295111
• Molecular Formula: C31H27FN2O3S
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.17
• IUPAC Name: 3-(5-cyclopentyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride
• SMILES: C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(C(C)C)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CCCC1
• InChI: InChI=1S/C31H27FN2O3S/c1-4-19-12-13-23-27(14-19)33-31-29(23)30(35)26-16-24(18(2)3)25(17-28(26)34(31)21-9-5-6-10-21)20-8-7-11-22(15-20)38(32,36)37/h1,7-8,11-18,21,33H,5-6,9-10H2,2-3H3
• InChIKey: CNLDSOJBXFTZLA-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 71.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopentyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride?

The IUPAC name of 3-(5-cyclopentyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride (CID 170295111) is 3-(5-cyclopentyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride.

What is the SMILES notation for 3-(5-cyclopentyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride?

The canonical SMILES for 3-(5-cyclopentyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride is C#Cc1ccc2c(c1)[nH]c1c2c(=O)c2cc(C(C)C)c(-c3cccc(S(=O)(=O)F)c3)cc2n1C1CCCC1.

What is the InChIKey of 3-(5-cyclopentyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride?

The InChIKey is CNLDSOJBXFTZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O3S/c1-4-19-12-13-23-27(14-19)33-31-29(23)30(35)26-16-24(18(2)3)25(17-28(26)34(31)21-9-5-6-10-21)20-8-7-11-22(15-20)38(32,36)37/h1,7-8,11-18,21,33H,5-6,9-10H2,2-3H3.

What are the key properties of 3-(5-cyclopentyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride?

3-(5-cyclopentyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride has a molecular weight of 526.63 g/mol, XLogP of 7.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-cyclopentyl-8-ethynyl-11-oxo-2-propan-2-yl-6H-indolo[2,3-b]quinolin-3-yl)benzenesulfonyl fluoride is sourced from PubChem (CID 170295111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).