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

C26H28N6O — CID 142471840

IUPAC3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESCOc1ccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C26H28N6O/c1-33-22-11-8-19(9-12-22)15-26-31-30-25(32(26)14-4-5-21-17-27-18-29-21)13-10-20-16-28-24-7-3-2-6-23(20)24/h2-3,6-9,11-12,16-18,28H,4-5,10,13-15H2,1H3,(H,27,29)
InChIKeyYTQVUYDROYEQLB-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.50
Rot. Bonds10

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

3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (PubChem CID 142471840) 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-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
PubChem CID142471840
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESCOc1ccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C26H28N6O/c1-33-22-11-8-19(9-12-22)15-26-31-30-25(32(26)14-4-5-21-17-27-18-29-21)13-10-20-16-28-24-7-3-2-6-23(20)24/h2-3,6-9,11-12,16-18,28H,4-5,10,13-15H2,1H3,(H,27,29)
InChIKeyYTQVUYDROYEQLB-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-[(4-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-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (CID 142471840) is 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-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-[(4-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-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is COc1ccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1.
What is the InChIKey of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The InChIKey is YTQVUYDROYEQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-33-22-11-8-19(9-12-22)15-26-31-30-25(32(26)14-4-5-21-17-27-18-29-21)13-10-20-16-28-24-7-3-2-6-23(20)24/h2-3,6-9,11-12,16-18,28H,4-5,10,13-15H2,1H3,(H,27,29).
What are the key properties of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-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-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is sourced from PubChem (CID 142471840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).