benzyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-methylperoxyindol-2-yl]phenyl]carbamate

C28H25N3O4 — CID 88979329

About benzyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-methylperoxyindol-2-yl]phenyl]carbamate

benzyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-methylperoxyindol-2-yl]phenyl]carbamate (PubChem CID 88979329) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is benzyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-methylperoxyindol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-methylperoxyindol-2-yl]phenyl]carbamate
• PubChem CID: 88979329
• Molecular Formula: C28H25N3O4
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.18
• IUPAC Name: benzyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-methylperoxyindol-2-yl]phenyl]carbamate
• SMILES: COOc1ccc2c(C#N)c(-c3ccc(NC(=O)OCc4ccccc4)cc3)n(CC3CC3)c2c1
• InChI: InChI=1S/C28H25N3O4/c1-33-35-23-13-14-24-25(16-29)27(31(26(24)15-23)17-19-7-8-19)21-9-11-22(12-10-21)30-28(32)34-18-20-5-3-2-4-6-20/h2-6,9-15,19H,7-8,17-18H2,1H3,(H,30,32)
• InChIKey: USENQQIVHVJZFI-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 85.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-methylperoxyindol-2-yl]phenyl]carbamate?

The IUPAC name of benzyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-methylperoxyindol-2-yl]phenyl]carbamate (CID 88979329) is benzyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-methylperoxyindol-2-yl]phenyl]carbamate.

What is the SMILES notation for benzyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-methylperoxyindol-2-yl]phenyl]carbamate?

The canonical SMILES for benzyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-methylperoxyindol-2-yl]phenyl]carbamate is COOc1ccc2c(C#N)c(-c3ccc(NC(=O)OCc4ccccc4)cc3)n(CC3CC3)c2c1.

What is the InChIKey of benzyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-methylperoxyindol-2-yl]phenyl]carbamate?

The InChIKey is USENQQIVHVJZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-33-35-23-13-14-24-25(16-29)27(31(26(24)15-23)17-19-7-8-19)21-9-11-22(12-10-21)30-28(32)34-18-20-5-3-2-4-6-20/h2-6,9-15,19H,7-8,17-18H2,1H3,(H,30,32).

What are the key properties of benzyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-methylperoxyindol-2-yl]phenyl]carbamate?

benzyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-methylperoxyindol-2-yl]phenyl]carbamate has a molecular weight of 467.53 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-methylperoxyindol-2-yl]phenyl]carbamate is sourced from PubChem (CID 88979329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).