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

C26H28N6O2 — CID 142471769

IUPAC3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
SMILESCOc1ccc(Cc2nnc(Cc3c[nH]c4ccc(OC)cc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C26H28N6O2/c1-33-21-7-5-18(6-8-21)12-25-30-31-26(32(25)11-3-4-20-16-27-17-29-20)13-19-15-28-24-10-9-22(34-2)14-23(19)24/h5-10,14-17,28H,3-4,11-13H2,1-2H3,(H,27,29)
InChIKeyHYZDNKBSAADONB-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.31
Rot. Bonds10

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

3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole (PubChem CID 142471769) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole.

Molecular Properties

Compound Name3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
PubChem CID142471769
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
SMILESCOc1ccc(Cc2nnc(Cc3c[nH]c4ccc(OC)cc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C26H28N6O2/c1-33-21-7-5-18(6-8-21)12-25-30-31-26(32(25)11-3-4-20-16-27-17-29-20)13-19-15-28-24-10-9-22(34-2)14-23(19)24/h5-10,14-17,28H,3-4,11-13H2,1-2H3,(H,27,29)
InChIKeyHYZDNKBSAADONB-UHFFFAOYSA-N
XLogP4.31
TPSA93.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
The IUPAC name of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole (CID 142471769) is 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole.
What is the SMILES notation for 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
The canonical SMILES for 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole is COc1ccc(Cc2nnc(Cc3c[nH]c4ccc(OC)cc34)n2CCCc2cnc[nH]2)cc1.
What is the InChIKey of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
The InChIKey is HYZDNKBSAADONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-33-21-7-5-18(6-8-21)12-25-30-31-26(32(25)11-3-4-20-16-27-17-29-20)13-19-15-28-24-10-9-22(34-2)14-23(19)24/h5-10,14-17,28H,3-4,11-13H2,1-2H3,(H,27,29).
What are the key properties of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole has a molecular weight of 456.55 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole is sourced from PubChem (CID 142471769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).