1-[[5-(5-bromo-1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one

C22H21BrN4O3 — CID 158757357

About 1-[[5-(5-bromo-1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one

1-[[5-(5-bromo-1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one (PubChem CID 158757357) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is 1-[[5-(5-bromo-1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[[5-(5-bromo-1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one
• PubChem CID: 158757357
• Molecular Formula: C22H21BrN4O3
• Molecular Weight: 469.34 g/mol
• Exact Mass: 468.08
• IUPAC Name: 1-[[5-(5-bromo-1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one
• SMILES: O=C1CCCCN1Cc1n[nH]c2cc(O)c(C(=O)N3Cc4ccc(Br)cc4C3)cc12
• InChI: InChI=1S/C22H21BrN4O3/c23-15-5-4-13-10-27(11-14(13)7-15)22(30)17-8-16-18(9-20(17)28)24-25-19(16)12-26-6-2-1-3-21(26)29/h4-5,7-9,28H,1-3,6,10-12H2,(H,24,25)
• InChIKey: IOFVGLXEXNWLQH-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.34
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-bromo-1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one?

The IUPAC name of 1-[[5-(5-bromo-1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one (CID 158757357) is 1-[[5-(5-bromo-1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one.

What is the SMILES notation for 1-[[5-(5-bromo-1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one?

The canonical SMILES for 1-[[5-(5-bromo-1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one is O=C1CCCCN1Cc1n[nH]c2cc(O)c(C(=O)N3Cc4ccc(Br)cc4C3)cc12.

What is the InChIKey of 1-[[5-(5-bromo-1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one?

The InChIKey is IOFVGLXEXNWLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3/c23-15-5-4-13-10-27(11-14(13)7-15)22(30)17-8-16-18(9-20(17)28)24-25-19(16)12-26-6-2-1-3-21(26)29/h4-5,7-9,28H,1-3,6,10-12H2,(H,24,25).

What are the key properties of 1-[[5-(5-bromo-1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one?

1-[[5-(5-bromo-1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one has a molecular weight of 469.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(5-bromo-1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one is sourced from PubChem (CID 158757357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).