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

C26H28N6O — CID 142471692

IUPAC3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESCOc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C26H28N6O/c1-33-22-8-4-6-19(14-22)15-26-31-30-25(32(26)13-5-7-21-17-27-18-29-21)12-11-20-16-28-24-10-3-2-9-23(20)24/h2-4,6,8-10,14,16-18,28H,5,7,11-13,15H2,1H3,(H,27,29)
InChIKeyYQSNGENSKDWUNV-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.50
Rot. Bonds10

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

3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (PubChem CID 142471692) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
PubChem CID142471692
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESCOc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C26H28N6O/c1-33-22-8-4-6-19(14-22)15-26-31-30-25(32(26)13-5-7-21-17-27-18-29-21)12-11-20-16-28-24-10-3-2-9-23(20)24/h2-4,6,8-10,14,16-18,28H,5,7,11-13,15H2,1H3,(H,27,29)
InChIKeyYQSNGENSKDWUNV-UHFFFAOYSA-N
XLogP4.50
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (CID 142471692) is 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is COc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1.
What is the InChIKey of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The InChIKey is YQSNGENSKDWUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-33-22-8-4-6-19(14-22)15-26-31-30-25(32(26)13-5-7-21-17-27-18-29-21)12-11-20-16-28-24-10-3-2-9-23(20)24/h2-4,6,8-10,14,16-18,28H,5,7,11-13,15H2,1H3,(H,27,29).
What are the key properties of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole has a molecular weight of 440.55 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is sourced from PubChem (CID 142471692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).