3,4,5-triethoxy-2-[6-(1H-1,2,4-triazol-5-ylsulfanyl)hexyl]-1H-indole

C22H32N4O3S — CID 150279491

IUPAC3,4,5-triethoxy-2-[6-(1H-1,2,4-triazol-5-ylsulfanyl)hexyl]-1H-indole
SMILESCCOc1ccc2[nH]c(CCCCCCSc3ncn[nH]3)c(OCC)c2c1OCC
InChIInChI=1S/C22H32N4O3S/c1-4-27-18-13-12-16-19(21(18)29-6-3)20(28-5-2)17(25-16)11-9-7-8-10-14-30-22-23-15-24-26-22/h12-13,15,25H,4-11,14H2,1-3H3,(H,23,24,26)
InChIKeyGFGXJJXGPWCRHP-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.38
Rot. Bonds14

About 3,4,5-triethoxy-2-[6-(1H-1,2,4-triazol-5-ylsulfanyl)hexyl]-1H-indole

3,4,5-triethoxy-2-[6-(1H-1,2,4-triazol-5-ylsulfanyl)hexyl]-1H-indole (PubChem CID 150279491) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 3,4,5-triethoxy-2-[6-(1H-1,2,4-triazol-5-ylsulfanyl)hexyl]-1H-indole.

Molecular Properties

Compound Name3,4,5-triethoxy-2-[6-(1H-1,2,4-triazol-5-ylsulfanyl)hexyl]-1H-indole
PubChem CID150279491
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name3,4,5-triethoxy-2-[6-(1H-1,2,4-triazol-5-ylsulfanyl)hexyl]-1H-indole
SMILESCCOc1ccc2[nH]c(CCCCCCSc3ncn[nH]3)c(OCC)c2c1OCC
InChIInChI=1S/C22H32N4O3S/c1-4-27-18-13-12-16-19(21(18)29-6-3)20(28-5-2)17(25-16)11-9-7-8-10-14-30-22-23-15-24-26-22/h12-13,15,25H,4-11,14H2,1-3H3,(H,23,24,26)
InChIKeyGFGXJJXGPWCRHP-UHFFFAOYSA-N
XLogP5.38
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,4,5-triethoxy-2-[6-(1H-1,2,4-triazol-5-ylsulfanyl)hexyl]-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-2-[6-(1H-1,2,4-triazol-5-ylsulfanyl)hexyl]-1H-indole?
The IUPAC name of 3,4,5-triethoxy-2-[6-(1H-1,2,4-triazol-5-ylsulfanyl)hexyl]-1H-indole (CID 150279491) is 3,4,5-triethoxy-2-[6-(1H-1,2,4-triazol-5-ylsulfanyl)hexyl]-1H-indole.
What is the SMILES notation for 3,4,5-triethoxy-2-[6-(1H-1,2,4-triazol-5-ylsulfanyl)hexyl]-1H-indole?
The canonical SMILES for 3,4,5-triethoxy-2-[6-(1H-1,2,4-triazol-5-ylsulfanyl)hexyl]-1H-indole is CCOc1ccc2[nH]c(CCCCCCSc3ncn[nH]3)c(OCC)c2c1OCC.
What is the InChIKey of 3,4,5-triethoxy-2-[6-(1H-1,2,4-triazol-5-ylsulfanyl)hexyl]-1H-indole?
The InChIKey is GFGXJJXGPWCRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-4-27-18-13-12-16-19(21(18)29-6-3)20(28-5-2)17(25-16)11-9-7-8-10-14-30-22-23-15-24-26-22/h12-13,15,25H,4-11,14H2,1-3H3,(H,23,24,26).
What are the key properties of 3,4,5-triethoxy-2-[6-(1H-1,2,4-triazol-5-ylsulfanyl)hexyl]-1H-indole?
3,4,5-triethoxy-2-[6-(1H-1,2,4-triazol-5-ylsulfanyl)hexyl]-1H-indole has a molecular weight of 432.59 g/mol, XLogP of 5.38, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-2-[6-(1H-1,2,4-triazol-5-ylsulfanyl)hexyl]-1H-indole is sourced from PubChem (CID 150279491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).