3-[2-[5-[(3-chloro-5-methylphenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole

C26H27ClN6 — CID 161327865

About 3-[2-[5-[(3-chloro-5-methylphenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole

3-[2-[5-[(3-chloro-5-methylphenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (PubChem CID 161327865) has the molecular formula C26H27ClN6 and a molecular weight of 459.00 g/mol. Its IUPAC name is 3-[2-[5-[(3-chloro-5-methylphenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.

Molecular Properties

• Compound Name: 3-[2-[5-[(3-chloro-5-methylphenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
• PubChem CID: 161327865
• Molecular Formula: C26H27ClN6
• Molecular Weight: 459.00 g/mol
• Exact Mass: 458.20
• IUPAC Name: 3-[2-[5-[(3-chloro-5-methylphenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
• SMILES: Cc1cc(Cl)cc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
• InChI: InChI=1S/C26H27ClN6/c1-18-11-19(13-21(27)12-18)14-26-32-31-25(33(26)10-4-5-22-16-28-17-30-22)9-8-20-15-29-24-7-3-2-6-23(20)24/h2-3,6-7,11-13,15-17,29H,4-5,8-10,14H2,1H3,(H,28,30)
• InChIKey: ZYXRJMSNHJBIGI-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 75.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.00
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(3-chloro-5-methylphenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?

The IUPAC name of 3-[2-[5-[(3-chloro-5-methylphenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (CID 161327865) is 3-[2-[5-[(3-chloro-5-methylphenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.

What is the SMILES notation for 3-[2-[5-[(3-chloro-5-methylphenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?

The canonical SMILES for 3-[2-[5-[(3-chloro-5-methylphenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is Cc1cc(Cl)cc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1.

What is the InChIKey of 3-[2-[5-[(3-chloro-5-methylphenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?

The InChIKey is ZYXRJMSNHJBIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6/c1-18-11-19(13-21(27)12-18)14-26-32-31-25(33(26)10-4-5-22-16-28-17-30-22)9-8-20-15-29-24-7-3-2-6-23(20)24/h2-3,6-7,11-13,15-17,29H,4-5,8-10,14H2,1H3,(H,28,30).

What are the key properties of 3-[2-[5-[(3-chloro-5-methylphenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?

3-[2-[5-[(3-chloro-5-methylphenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole has a molecular weight of 459.00 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[(3-chloro-5-methylphenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is sourced from PubChem (CID 161327865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).