3-[3-[1-[(2R)-2-phenylpropyl]piperidin-4-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

C27H33N5 — CID 54217225

About 3-[3-[1-[(2R)-2-phenylpropyl]piperidin-4-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

3-[3-[1-[(2R)-2-phenylpropyl]piperidin-4-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 54217225) has the molecular formula C27H33N5 and a molecular weight of 427.60 g/mol. Its IUPAC name is 3-[3-[1-[(2R)-2-phenylpropyl]piperidin-4-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

• Compound Name: 3-[3-[1-[(2R)-2-phenylpropyl]piperidin-4-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
• PubChem CID: 54217225
• Molecular Formula: C27H33N5
• Molecular Weight: 427.60 g/mol
• Exact Mass: 427.27
• IUPAC Name: 3-[3-[1-[(2R)-2-phenylpropyl]piperidin-4-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
• SMILES: C[C@@H](CN1CCC(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
• InChI: InChI=1S/C27H33N5/c1-21(23-7-3-2-4-8-23)18-31-14-12-22(13-15-31)6-5-9-24-17-28-27-11-10-25(16-26(24)27)32-19-29-30-20-32/h2-4,7-8,10-11,16-17,19-22,28H,5-6,9,12-15,18H2,1H3/t21-/m0/s1
• InChIKey: QABDZPJZBUJMAQ-NRFANRHFSA-N
• XLogP: 5.59
• TPSA: 49.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.60
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[3-[1-[(2R)-2-phenylpropyl]piperidin-4-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 54217225) is 3-[3-[1-[(2R)-2-phenylpropyl]piperidin-4-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

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

The canonical SMILES for 3-[3-[1-[(2R)-2-phenylpropyl]piperidin-4-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is C[C@@H](CN1CCC(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1.

What is the InChIKey of 3-[3-[1-[(2R)-2-phenylpropyl]piperidin-4-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?

The InChIKey is QABDZPJZBUJMAQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33N5/c1-21(23-7-3-2-4-8-23)18-31-14-12-22(13-15-31)6-5-9-24-17-28-27-11-10-25(16-26(24)27)32-19-29-30-20-32/h2-4,7-8,10-11,16-17,19-22,28H,5-6,9,12-15,18H2,1H3/t21-/m0/s1.

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

3-[3-[1-[(2R)-2-phenylpropyl]piperidin-4-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 427.60 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[(2R)-2-phenylpropyl]piperidin-4-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 54217225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).