methyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C26H26N6O2S — CID 142471945

IUPACmethyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C26H26N6O2S/c1-34-25(33)19-10-8-18(9-11-19)16-35-26-31-30-24(32(26)12-4-5-21-15-27-17-29-21)13-20-14-28-23-7-3-2-6-22(20)23/h2-3,6-11,14-15,17,28H,4-5,12-13,16H2,1H3,(H,27,29)
InChIKeySNSJIKSKDBFWAT-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.78
Rot. Bonds10

About methyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 142471945) has the molecular formula C26H26N6O2S and a molecular weight of 486.60 g/mol. Its IUPAC name is methyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID142471945
Molecular FormulaC26H26N6O2S
Molecular Weight486.60 g/mol
Exact Mass486.18
IUPAC Namemethyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C26H26N6O2S/c1-34-25(33)19-10-8-18(9-11-19)16-35-26-31-30-24(32(26)12-4-5-21-15-27-17-29-21)13-20-14-28-23-7-3-2-6-22(20)23/h2-3,6-11,14-15,17,28H,4-5,12-13,16H2,1H3,(H,27,29)
InChIKeySNSJIKSKDBFWAT-UHFFFAOYSA-N
XLogP4.78
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 142471945) is methyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1.
What is the InChIKey of methyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is SNSJIKSKDBFWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S/c1-34-25(33)19-10-8-18(9-11-19)16-35-26-31-30-24(32(26)12-4-5-21-15-27-17-29-21)13-20-14-28-23-7-3-2-6-22(20)23/h2-3,6-11,14-15,17,28H,4-5,12-13,16H2,1H3,(H,27,29).
What are the key properties of methyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 486.60 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 142471945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).