2-(2-nitrooxyethyldisulfanyl)ethyl 4-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-oxobutanoate

C25H25ClN2O8S2 — CID 58607919

About 2-(2-nitrooxyethyldisulfanyl)ethyl 4-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-oxobutanoate

2-(2-nitrooxyethyldisulfanyl)ethyl 4-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-oxobutanoate (PubChem CID 58607919) has the molecular formula C25H25ClN2O8S2 and a molecular weight of 581.07 g/mol. Its IUPAC name is 2-(2-nitrooxyethyldisulfanyl)ethyl 4-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-oxobutanoate.

Molecular Properties

• Compound Name: 2-(2-nitrooxyethyldisulfanyl)ethyl 4-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-oxobutanoate
• PubChem CID: 58607919
• Molecular Formula: C25H25ClN2O8S2
• Molecular Weight: 581.07 g/mol
• Exact Mass: 580.07
• IUPAC Name: 2-(2-nitrooxyethyldisulfanyl)ethyl 4-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-oxobutanoate
• SMILES: COc1ccc2c(c1)c(CC(=O)CC(=O)OCCSSCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H25ClN2O8S2/c1-16-21(13-19(29)14-24(30)35-9-11-37-38-12-10-36-28(32)33)22-15-20(34-2)7-8-23(22)27(16)25(31)17-3-5-18(26)6-4-17/h3-8,15H,9-14H2,1-2H3
• InChIKey: KJHLNQJUUSVDTQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 126.97 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.07
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyethyldisulfanyl)ethyl 4-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-oxobutanoate?

The IUPAC name of 2-(2-nitrooxyethyldisulfanyl)ethyl 4-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-oxobutanoate (CID 58607919) is 2-(2-nitrooxyethyldisulfanyl)ethyl 4-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-oxobutanoate.

What is the SMILES notation for 2-(2-nitrooxyethyldisulfanyl)ethyl 4-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-oxobutanoate?

The canonical SMILES for 2-(2-nitrooxyethyldisulfanyl)ethyl 4-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-oxobutanoate is COc1ccc2c(c1)c(CC(=O)CC(=O)OCCSSCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-(2-nitrooxyethyldisulfanyl)ethyl 4-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-oxobutanoate?

The InChIKey is KJHLNQJUUSVDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O8S2/c1-16-21(13-19(29)14-24(30)35-9-11-37-38-12-10-36-28(32)33)22-15-20(34-2)7-8-23(22)27(16)25(31)17-3-5-18(26)6-4-17/h3-8,15H,9-14H2,1-2H3.

What are the key properties of 2-(2-nitrooxyethyldisulfanyl)ethyl 4-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-oxobutanoate?

2-(2-nitrooxyethyldisulfanyl)ethyl 4-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-oxobutanoate has a molecular weight of 581.07 g/mol, XLogP of 4.93, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-nitrooxyethyldisulfanyl)ethyl 4-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-oxobutanoate is sourced from PubChem (CID 58607919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).