cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate

C28H31N3O4 — CID 59425395

About cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate

cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 59425395) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
• PubChem CID: 59425395
• Molecular Formula: C28H31N3O4
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.23
• IUPAC Name: cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
• SMILES: COCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)OC4CCCC4)cc3)n(C3CCC3)c2c1
• InChI: InChI=1S/C28H31N3O4/c1-33-15-16-34-23-13-14-24-25(18-29)27(31(26(24)17-23)21-5-4-6-21)19-9-11-20(12-10-19)30-28(32)35-22-7-2-3-8-22/h9-14,17,21-22H,2-8,15-16H2,1H3,(H,30,32)
• InChIKey: BSFKRDJPJGRGTI-UHFFFAOYSA-N
• XLogP: 6.42
• 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	473.57
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate?

The IUPAC name of cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate (CID 59425395) is cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate.

What is the SMILES notation for cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate?

The canonical SMILES for cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate is COCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)OC4CCCC4)cc3)n(C3CCC3)c2c1.

What is the InChIKey of cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate?

The InChIKey is BSFKRDJPJGRGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-33-15-16-34-23-13-14-24-25(18-29)27(31(26(24)17-23)21-5-4-6-21)19-9-11-20(12-10-19)30-28(32)35-22-7-2-3-8-22/h9-14,17,21-22H,2-8,15-16H2,1H3,(H,30,32).

What are the key properties of cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate?

cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 473.57 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).