1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-4-yl]oxy]propan-2-ol

C25H27Cl2N5O2 — CID 135600684

About 1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-4-yl]oxy]propan-2-ol

1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-4-yl]oxy]propan-2-ol (PubChem CID 135600684) has the molecular formula C25H27Cl2N5O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-4-yl]oxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-4-yl]oxy]propan-2-ol
• PubChem CID: 135600684
• Molecular Formula: C25H27Cl2N5O2
• Molecular Weight: 500.43 g/mol
• Exact Mass: 499.15
• IUPAC Name: 1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-4-yl]oxy]propan-2-ol
• SMILES: Cc1nc(-c2cc3c(OCC(O)CN4CCC(c5ccc(Cl)c(Cl)c5)CC4)cccc3[nH]2)n[nH]1
• InChI: InChI=1S/C25H27Cl2N5O2/c1-15-28-25(31-30-15)23-12-19-22(29-23)3-2-4-24(19)34-14-18(33)13-32-9-7-16(8-10-32)17-5-6-20(26)21(27)11-17/h2-6,11-12,16,18,29,33H,7-10,13-14H2,1H3,(H,28,30,31)
• InChIKey: WHZXFDRQBVNGMA-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 90.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-4-yl]oxy]propan-2-ol?

The IUPAC name of 1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-4-yl]oxy]propan-2-ol (CID 135600684) is 1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-4-yl]oxy]propan-2-ol.

What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-4-yl]oxy]propan-2-ol?

The canonical SMILES for 1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-4-yl]oxy]propan-2-ol is Cc1nc(-c2cc3c(OCC(O)CN4CCC(c5ccc(Cl)c(Cl)c5)CC4)cccc3[nH]2)n[nH]1.

What is the InChIKey of 1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-4-yl]oxy]propan-2-ol?

The InChIKey is WHZXFDRQBVNGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O2/c1-15-28-25(31-30-15)23-12-19-22(29-23)3-2-4-24(19)34-14-18(33)13-32-9-7-16(8-10-32)17-5-6-20(26)21(27)11-17/h2-6,11-12,16,18,29,33H,7-10,13-14H2,1H3,(H,28,30,31).

What are the key properties of 1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-4-yl]oxy]propan-2-ol?

1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-4-yl]oxy]propan-2-ol has a molecular weight of 500.43 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-indol-4-yl]oxy]propan-2-ol is sourced from PubChem (CID 135600684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).