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

C26H28N6O2S — CID 142471923

IUPAC3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESCS(=O)(=O)c1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C26H28N6O2S/c1-35(33,34)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)
InChIKeyCDQCXYLWMPOTMJ-UHFFFAOYSA-N
MW488.62 g/mol
LogP3.89
Rot. Bonds10

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

3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (PubChem CID 142471923) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
PubChem CID142471923
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESCS(=O)(=O)c1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C26H28N6O2S/c1-35(33,34)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)
InChIKeyCDQCXYLWMPOTMJ-UHFFFAOYSA-N
XLogP3.89
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)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-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (CID 142471923) is 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)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-methylsulfonylphenyl)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-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is CS(=O)(=O)c1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1.
What is the InChIKey of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The InChIKey is CDQCXYLWMPOTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-35(33,34)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-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole has a molecular weight of 488.62 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is sourced from PubChem (CID 142471923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).