1-[5-bromo-7-[(3R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one

C24H34BrN3O4S — CID 98193889

About 1-[5-bromo-7-[(3R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one

1-[5-bromo-7-[(3R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 98193889) has the molecular formula C24H34BrN3O4S and a molecular weight of 540.52 g/mol. Its IUPAC name is 1-[5-bromo-7-[(3R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[5-bromo-7-[(3R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
• PubChem CID: 98193889
• Molecular Formula: C24H34BrN3O4S
• Molecular Weight: 540.52 g/mol
• Exact Mass: 539.15
• IUPAC Name: 1-[5-bromo-7-[(3R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCCC[C@H]4CC)C3)c21
• InChI: InChI=1S/C24H34BrN3O4S/c1-3-20-9-5-6-12-27(20)24(30)18-8-7-11-26(16-18)33(31,32)21-15-19(25)14-17-10-13-28(23(17)21)22(29)4-2/h14-15,18,20H,3-13,16H2,1-2H3/t18-,20-/m1/s1
• InChIKey: XXPMQJPEVLRMDJ-UYAOXDASSA-N
• XLogP: 3.94
• TPSA: 78.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-7-[(3R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?

The IUPAC name of 1-[5-bromo-7-[(3R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one (CID 98193889) is 1-[5-bromo-7-[(3R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one.

What is the SMILES notation for 1-[5-bromo-7-[(3R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?

The canonical SMILES for 1-[5-bromo-7-[(3R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one is CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCCC[C@H]4CC)C3)c21.

What is the InChIKey of 1-[5-bromo-7-[(3R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?

The InChIKey is XXPMQJPEVLRMDJ-UYAOXDASSA-N. The full InChI is InChI=1S/C24H34BrN3O4S/c1-3-20-9-5-6-12-27(20)24(30)18-8-7-11-26(16-18)33(31,32)21-15-19(25)14-17-10-13-28(23(17)21)22(29)4-2/h14-15,18,20H,3-13,16H2,1-2H3/t18-,20-/m1/s1.

What are the key properties of 1-[5-bromo-7-[(3R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?

1-[5-bromo-7-[(3R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 540.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-bromo-7-[(3R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 98193889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).