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

C31H30N6 — CID 142471746

IUPAC3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESc1ccc(-c2ccc(Cc3nnc(CCc4c[nH]c5ccccc45)n3CCCc3cnc[nH]3)cc2)cc1
InChIInChI=1S/C31H30N6/c1-2-7-24(8-3-1)25-14-12-23(13-15-25)19-31-36-35-30(37(31)18-6-9-27-21-32-22-34-27)17-16-26-20-33-29-11-5-4-10-28(26)29/h1-5,7-8,10-15,20-22,33H,6,9,16-19H2,(H,32,34)
InChIKeyKKLWWPNAIGNREY-UHFFFAOYSA-N
MW486.62 g/mol
LogP6.16
Rot. Bonds10

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

3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (PubChem CID 142471746) has the molecular formula C31H30N6 and a molecular weight of 486.62 g/mol. Its IUPAC name is 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
PubChem CID142471746
Molecular FormulaC31H30N6
Molecular Weight486.62 g/mol
Exact Mass486.25
IUPAC Name3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESc1ccc(-c2ccc(Cc3nnc(CCc4c[nH]c5ccccc45)n3CCCc3cnc[nH]3)cc2)cc1
InChIInChI=1S/C31H30N6/c1-2-7-24(8-3-1)25-14-12-23(13-15-25)19-31-36-35-30(37(31)18-6-9-27-21-32-22-34-27)17-16-26-20-33-29-11-5-4-10-28(26)29/h1-5,7-8,10-15,20-22,33H,6,9,16-19H2,(H,32,34)
InChIKeyKKLWWPNAIGNREY-UHFFFAOYSA-N
XLogP6.16
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (CID 142471746) is 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is c1ccc(-c2ccc(Cc3nnc(CCc4c[nH]c5ccccc45)n3CCCc3cnc[nH]3)cc2)cc1.
What is the InChIKey of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The InChIKey is KKLWWPNAIGNREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6/c1-2-7-24(8-3-1)25-14-12-23(13-15-25)19-31-36-35-30(37(31)18-6-9-27-21-32-22-34-27)17-16-26-20-33-29-11-5-4-10-28(26)29/h1-5,7-8,10-15,20-22,33H,6,9,16-19H2,(H,32,34).
What are the key properties of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole has a molecular weight of 486.62 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is sourced from PubChem (CID 142471746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).