N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

C17H23N5O3S2 — CID 56562587

About N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (PubChem CID 56562587) has the molecular formula C17H23N5O3S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
• PubChem CID: 56562587
• Molecular Formula: C17H23N5O3S2
• Molecular Weight: 409.54 g/mol
• Exact Mass: 409.12
• IUPAC Name: N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
• SMILES: CCn1c(CCNC(=O)c2ccc3c(c2)CC(C)N3S(C)(=O)=O)n[nH]c1=S
• InChI: InChI=1S/C17H23N5O3S2/c1-4-21-15(19-20-17(21)26)7-8-18-16(23)12-5-6-14-13(10-12)9-11(2)22(14)27(3,24)25/h5-6,10-11H,4,7-9H2,1-3H3,(H,18,23)(H,20,26)
• InChIKey: DOELTQUQSRHBTG-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 100.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.54
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?

The IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (CID 56562587) is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

What is the SMILES notation for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?

The canonical SMILES for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is CCn1c(CCNC(=O)c2ccc3c(c2)CC(C)N3S(C)(=O)=O)n[nH]c1=S.

What is the InChIKey of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?

The InChIKey is DOELTQUQSRHBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S2/c1-4-21-15(19-20-17(21)26)7-8-18-16(23)12-5-6-14-13(10-12)9-11(2)22(14)27(3,24)25/h5-6,10-11H,4,7-9H2,1-3H3,(H,18,23)(H,20,26).

What are the key properties of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 409.54 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 56562587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).