1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one

C29H31N3O2 — CID 147537837

About 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one

1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one (PubChem CID 147537837) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one
• PubChem CID: 147537837
• Molecular Formula: C29H31N3O2
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.24
• IUPAC Name: 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one
• SMILES: Cc1ccccc1CC(=O)Cc1ccc2[nH]nc(-c3ccc(OC4CCN(C)CC4)cc3)c2c1
• InChI: InChI=1S/C29H31N3O2/c1-20-5-3-4-6-23(20)19-24(33)17-21-7-12-28-27(18-21)29(31-30-28)22-8-10-25(11-9-22)34-26-13-15-32(2)16-14-26/h3-12,18,26H,13-17,19H2,1-2H3,(H,30,31)
• InChIKey: FOHYGCWDQUUNSW-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one?

The IUPAC name of 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one (CID 147537837) is 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one.

What is the SMILES notation for 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one?

The canonical SMILES for 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one is Cc1ccccc1CC(=O)Cc1ccc2[nH]nc(-c3ccc(OC4CCN(C)CC4)cc3)c2c1.

What is the InChIKey of 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one?

The InChIKey is FOHYGCWDQUUNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-20-5-3-4-6-23(20)19-24(33)17-21-7-12-28-27(18-21)29(31-30-28)22-8-10-25(11-9-22)34-26-13-15-32(2)16-14-26/h3-12,18,26H,13-17,19H2,1-2H3,(H,30,31).

What are the key properties of 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one?

1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one has a molecular weight of 453.59 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one is sourced from PubChem (CID 147537837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).