N-[4-[2-[4-[(2R)-2-hydroxy-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide

C27H33N7O2 — CID 70101925

About N-[4-[2-[4-[(2R)-2-hydroxy-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide

N-[4-[2-[4-[(2R)-2-hydroxy-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide (PubChem CID 70101925) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is N-[4-[2-[4-[(2R)-2-hydroxy-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[(2R)-2-hydroxy-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide
• PubChem CID: 70101925
• Molecular Formula: C27H33N7O2
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.27
• IUPAC Name: N-[4-[2-[4-[(2R)-2-hydroxy-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(CCN2CCN(C[C@H](O)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
• InChI: InChI=1S/C27H33N7O2/c1-20(35)31-23-4-2-21(3-5-23)8-9-32-10-12-33(13-11-32)17-25(36)14-22-16-28-27-7-6-24(15-26(22)27)34-18-29-30-19-34/h2-7,15-16,18-19,25,28,36H,8-14,17H2,1H3,(H,31,35)/t25-/m1/s1
• InChIKey: NQUVMAWWDJRAEC-RUZDIDTESA-N
• XLogP: 2.47
• TPSA: 102.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(2R)-2-hydroxy-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide?

The IUPAC name of N-[4-[2-[4-[(2R)-2-hydroxy-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide (CID 70101925) is N-[4-[2-[4-[(2R)-2-hydroxy-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[2-[4-[(2R)-2-hydroxy-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide?

The canonical SMILES for N-[4-[2-[4-[(2R)-2-hydroxy-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide is CC(=O)Nc1ccc(CCN2CCN(C[C@H](O)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1.

What is the InChIKey of N-[4-[2-[4-[(2R)-2-hydroxy-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide?

The InChIKey is NQUVMAWWDJRAEC-RUZDIDTESA-N. The full InChI is InChI=1S/C27H33N7O2/c1-20(35)31-23-4-2-21(3-5-23)8-9-32-10-12-33(13-11-32)17-25(36)14-22-16-28-27-7-6-24(15-26(22)27)34-18-29-30-19-34/h2-7,15-16,18-19,25,28,36H,8-14,17H2,1H3,(H,31,35)/t25-/m1/s1.

What are the key properties of N-[4-[2-[4-[(2R)-2-hydroxy-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide?

N-[4-[2-[4-[(2R)-2-hydroxy-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide has a molecular weight of 487.61 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[(2R)-2-hydroxy-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 70101925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).