2-(2-methoxyethyldisulfanyl)ethyl N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]carbamate

C25H27ClN2O6S2 — CID 58608014

About 2-(2-methoxyethyldisulfanyl)ethyl N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]carbamate

2-(2-methoxyethyldisulfanyl)ethyl N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]carbamate (PubChem CID 58608014) has the molecular formula C25H27ClN2O6S2 and a molecular weight of 551.09 g/mol. Its IUPAC name is 2-(2-methoxyethyldisulfanyl)ethyl N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]carbamate.

Molecular Properties

• Compound Name: 2-(2-methoxyethyldisulfanyl)ethyl N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]carbamate
• PubChem CID: 58608014
• Molecular Formula: C25H27ClN2O6S2
• Molecular Weight: 551.09 g/mol
• Exact Mass: 550.10
• IUPAC Name: 2-(2-methoxyethyldisulfanyl)ethyl N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]carbamate
• SMILES: COCCSSCCOC(=O)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
• InChI: InChI=1S/C25H27ClN2O6S2/c1-16-20(15-23(29)27-25(31)34-11-13-36-35-12-10-32-2)21-14-19(33-3)8-9-22(21)28(16)24(30)17-4-6-18(26)7-5-17/h4-9,14H,10-13,15H2,1-3H3,(H,27,29,31)
• InChIKey: LZDURAJIVLGEMR-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.09
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyldisulfanyl)ethyl N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]carbamate?

The IUPAC name of 2-(2-methoxyethyldisulfanyl)ethyl N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]carbamate (CID 58608014) is 2-(2-methoxyethyldisulfanyl)ethyl N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]carbamate.

What is the SMILES notation for 2-(2-methoxyethyldisulfanyl)ethyl N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]carbamate?

The canonical SMILES for 2-(2-methoxyethyldisulfanyl)ethyl N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]carbamate is COCCSSCCOC(=O)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12.

What is the InChIKey of 2-(2-methoxyethyldisulfanyl)ethyl N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]carbamate?

The InChIKey is LZDURAJIVLGEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O6S2/c1-16-20(15-23(29)27-25(31)34-11-13-36-35-12-10-32-2)21-14-19(33-3)8-9-22(21)28(16)24(30)17-4-6-18(26)7-5-17/h4-9,14H,10-13,15H2,1-3H3,(H,27,29,31).

What are the key properties of 2-(2-methoxyethyldisulfanyl)ethyl N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]carbamate?

2-(2-methoxyethyldisulfanyl)ethyl N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]carbamate has a molecular weight of 551.09 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethyldisulfanyl)ethyl N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]carbamate is sourced from PubChem (CID 58608014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).