3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide

C28H40N4O2S2 — CID 143389589

About 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide

3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide (PubChem CID 143389589) has the molecular formula C28H40N4O2S2 and a molecular weight of 528.79 g/mol. Its IUPAC name is 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide
• PubChem CID: 143389589
• Molecular Formula: C28H40N4O2S2
• Molecular Weight: 528.79 g/mol
• Exact Mass: 528.26
• IUPAC Name: 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide
• SMILES: C=S(=O)(CC)N1CCCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(C(C)N(C)CCC)c4)cc23)CC1
• InChI: InChI=1S/C28H40N4O2S2/c1-6-11-31(4)19(3)26-16-22(18-35-26)21-14-23-25(17-30-27(23)24(15-21)28(29)33)20-9-8-12-32(13-10-20)36(5,34)7-2/h14-20,30H,5-13H2,1-4H3,(H2,29,33)
• InChIKey: YFWPCHMTERNIPK-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 82.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.79
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide?

The IUPAC name of 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide (CID 143389589) is 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide.

What is the SMILES notation for 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide?

The canonical SMILES for 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide is C=S(=O)(CC)N1CCCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(C(C)N(C)CCC)c4)cc23)CC1.

What is the InChIKey of 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide?

The InChIKey is YFWPCHMTERNIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O2S2/c1-6-11-31(4)19(3)26-16-22(18-35-26)21-14-23-25(17-30-27(23)24(15-21)28(29)33)20-9-8-12-32(13-10-20)36(5,34)7-2/h14-20,30H,5-13H2,1-4H3,(H2,29,33).

What are the key properties of 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide?

3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide has a molecular weight of 528.79 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 143389589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).