N-(3-ethoxypropyl)-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C27H33N3O3S — CID 71219703

About N-(3-ethoxypropyl)-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

N-(3-ethoxypropyl)-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 71219703) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-ethoxypropyl)-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
• PubChem CID: 71219703
• Molecular Formula: C27H33N3O3S
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.22
• IUPAC Name: N-(3-ethoxypropyl)-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
• SMILES: CCOCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1CCc1ccc(C)cc1
• InChI: InChI=1S/C27H33N3O3S/c1-4-33-17-7-15-28-26(32)25-24-21-8-5-6-9-22(21)29(3)27(24)34-18-23(31)30(25)16-14-20-12-10-19(2)11-13-20/h5-6,8-13,25H,4,7,14-18H2,1-3H3,(H,28,32)
• InChIKey: MGBZHFJXRXFFDJ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?

The IUPAC name of N-(3-ethoxypropyl)-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 71219703) is N-(3-ethoxypropyl)-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

What is the SMILES notation for N-(3-ethoxypropyl)-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?

The canonical SMILES for N-(3-ethoxypropyl)-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CCOCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1CCc1ccc(C)cc1.

What is the InChIKey of N-(3-ethoxypropyl)-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?

The InChIKey is MGBZHFJXRXFFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-4-33-17-7-15-28-26(32)25-24-21-8-5-6-9-22(21)29(3)27(24)34-18-23(31)30(25)16-14-20-12-10-19(2)11-13-20/h5-6,8-13,25H,4,7,14-18H2,1-3H3,(H,28,32).

What are the key properties of N-(3-ethoxypropyl)-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?

N-(3-ethoxypropyl)-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 479.65 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethoxypropyl)-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 71219703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).