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

C25H25BrN6 — CID 142471772

IUPAC3-[2-[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESBrc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C25H25BrN6/c26-20-6-3-5-18(13-20)14-25-31-30-24(32(25)12-4-7-21-16-27-17-29-21)11-10-19-15-28-23-9-2-1-8-22(19)23/h1-3,5-6,8-9,13,15-17,28H,4,7,10-12,14H2,(H,27,29)
InChIKeyWJXHRFTUOOARPQ-UHFFFAOYSA-N
MW489.42 g/mol
LogP5.25
Rot. Bonds9

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

3-[2-[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (PubChem CID 142471772) has the molecular formula C25H25BrN6 and a molecular weight of 489.42 g/mol. Its IUPAC name is 3-[2-[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
PubChem CID142471772
Molecular FormulaC25H25BrN6
Molecular Weight489.42 g/mol
Exact Mass488.13
IUPAC Name3-[2-[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESBrc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C25H25BrN6/c26-20-6-3-5-18(13-20)14-25-31-30-24(32(25)12-4-7-21-16-27-17-29-21)11-10-19-15-28-23-9-2-1-8-22(19)23/h1-3,5-6,8-9,13,15-17,28H,4,7,10-12,14H2,(H,27,29)
InChIKeyWJXHRFTUOOARPQ-UHFFFAOYSA-N
XLogP5.25
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(3-bromophenyl)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-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (CID 142471772) is 3-[2-[5-[(3-bromophenyl)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-bromophenyl)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-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is Brc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1.
What is the InChIKey of 3-[2-[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The InChIKey is WJXHRFTUOOARPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN6/c26-20-6-3-5-18(13-20)14-25-31-30-24(32(25)12-4-7-21-16-27-17-29-21)11-10-19-15-28-23-9-2-1-8-22(19)23/h1-3,5-6,8-9,13,15-17,28H,4,7,10-12,14H2,(H,27,29).
What are the key properties of 3-[2-[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
3-[2-[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole has a molecular weight of 489.42 g/mol, XLogP of 5.25, 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-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is sourced from PubChem (CID 142471772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).