3-[(2R)-2-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-piperidin-1-ylethyl]-1H-indole

C33H37N5O — CID 68740794

About 3-[(2R)-2-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-piperidin-1-ylethyl]-1H-indole

3-[(2R)-2-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-piperidin-1-ylethyl]-1H-indole (PubChem CID 68740794) has the molecular formula C33H37N5O and a molecular weight of 519.69 g/mol. Its IUPAC name is 3-[(2R)-2-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-piperidin-1-ylethyl]-1H-indole.

Molecular Properties

• Compound Name: 3-[(2R)-2-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-piperidin-1-ylethyl]-1H-indole
• PubChem CID: 68740794
• Molecular Formula: C33H37N5O
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.30
• IUPAC Name: 3-[(2R)-2-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-piperidin-1-ylethyl]-1H-indole
• SMILES: COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)N2CCCCC2)cc1
• InChI: InChI=1S/C33H37N5O/c1-39-28-17-14-26(15-18-28)24-38-32(19-16-25-10-4-2-5-11-25)35-36-33(38)31(37-20-8-3-9-21-37)22-27-23-34-30-13-7-6-12-29(27)30/h2,4-7,10-15,17-18,23,31,34H,3,8-9,16,19-22,24H2,1H3/t31-/m1/s1
• InChIKey: UVFAUSVPCFZFQH-WJOKGBTCSA-N
• XLogP: 6.37
• TPSA: 58.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-piperidin-1-ylethyl]-1H-indole?

The IUPAC name of 3-[(2R)-2-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-piperidin-1-ylethyl]-1H-indole (CID 68740794) is 3-[(2R)-2-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-piperidin-1-ylethyl]-1H-indole.

What is the SMILES notation for 3-[(2R)-2-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-piperidin-1-ylethyl]-1H-indole?

The canonical SMILES for 3-[(2R)-2-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-piperidin-1-ylethyl]-1H-indole is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)N2CCCCC2)cc1.

What is the InChIKey of 3-[(2R)-2-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-piperidin-1-ylethyl]-1H-indole?

The InChIKey is UVFAUSVPCFZFQH-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H37N5O/c1-39-28-17-14-26(15-18-28)24-38-32(19-16-25-10-4-2-5-11-25)35-36-33(38)31(37-20-8-3-9-21-37)22-27-23-34-30-13-7-6-12-29(27)30/h2,4-7,10-15,17-18,23,31,34H,3,8-9,16,19-22,24H2,1H3/t31-/m1/s1.

What are the key properties of 3-[(2R)-2-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-piperidin-1-ylethyl]-1H-indole?

3-[(2R)-2-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-piperidin-1-ylethyl]-1H-indole has a molecular weight of 519.69 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-piperidin-1-ylethyl]-1H-indole is sourced from PubChem (CID 68740794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).