tert-butyl (2R)-2-[[4-chloro-5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate

C26H35ClFN3O5 — CID 59494555

About tert-butyl (2R)-2-[[4-chloro-5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[[4-chloro-5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate (PubChem CID 59494555) has the molecular formula C26H35ClFN3O5 and a molecular weight of 524.03 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-chloro-5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[4-chloro-5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
• PubChem CID: 59494555
• Molecular Formula: C26H35ClFN3O5
• Molecular Weight: 524.03 g/mol
• Exact Mass: 523.22
• IUPAC Name: tert-butyl (2R)-2-[[4-chloro-5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
• SMILES: COCCCn1ccc2c(Cl)c(F)c(CN(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CCO3)C3CC3)cc21
• InChI: InChI=1S/C26H35ClFN3O5/c1-26(2,3)36-25(33)30-11-13-35-21(16-30)24(32)31(18-6-7-18)15-17-14-20-19(22(27)23(17)28)8-10-29(20)9-5-12-34-4/h8,10,14,18,21H,5-7,9,11-13,15-16H2,1-4H3/t21-/m1/s1
• InChIKey: IUWPOODGWIIAIT-OAQYLSRUSA-N
• XLogP: 4.60
• TPSA: 73.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.03
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
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 tert-butyl (2R)-2-[[4-chloro-5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[4-chloro-5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate (CID 59494555) is tert-butyl (2R)-2-[[4-chloro-5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[4-chloro-5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[4-chloro-5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate is COCCCn1ccc2c(Cl)c(F)c(CN(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CCO3)C3CC3)cc21.

What is the InChIKey of tert-butyl (2R)-2-[[4-chloro-5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?

The InChIKey is IUWPOODGWIIAIT-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H35ClFN3O5/c1-26(2,3)36-25(33)30-11-13-35-21(16-30)24(32)31(18-6-7-18)15-17-14-20-19(22(27)23(17)28)8-10-29(20)9-5-12-34-4/h8,10,14,18,21H,5-7,9,11-13,15-16H2,1-4H3/t21-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[4-chloro-5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?

tert-butyl (2R)-2-[[4-chloro-5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate has a molecular weight of 524.03 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[4-chloro-5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 59494555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).