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

C33H43N3O5 — CID 59494867

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

tert-butyl (2R)-2-[[3-benzyl-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate (PubChem CID 59494867) has the molecular formula C33H43N3O5 and a molecular weight of 561.72 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3-benzyl-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[3-benzyl-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
• PubChem CID: 59494867
• Molecular Formula: C33H43N3O5
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.32
• IUPAC Name: tert-butyl (2R)-2-[[3-benzyl-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
• SMILES: COCCCn1cc(Cc2ccccc2)c2ccc(CN(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CCO3)C3CC3)cc21
• InChI: InChI=1S/C33H43N3O5/c1-33(2,3)41-32(38)35-16-18-40-30(23-35)31(37)36(27-12-13-27)21-25-11-14-28-26(19-24-9-6-5-7-10-24)22-34(29(28)20-25)15-8-17-39-4/h5-7,9-11,14,20,22,27,30H,8,12-13,15-19,21,23H2,1-4H3/t30-/m1/s1
• InChIKey: CBHKPFITNBAWER-SSEXGKCCSA-N
• XLogP: 5.40
• TPSA: 73.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	5.40
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-[[3-benzyl-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[3-benzyl-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate (CID 59494867) is tert-butyl (2R)-2-[[3-benzyl-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate.

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

The canonical SMILES for tert-butyl (2R)-2-[[3-benzyl-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate is COCCCn1cc(Cc2ccccc2)c2ccc(CN(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CCO3)C3CC3)cc21.

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

The InChIKey is CBHKPFITNBAWER-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H43N3O5/c1-33(2,3)41-32(38)35-16-18-40-30(23-35)31(37)36(27-12-13-27)21-25-11-14-28-26(19-24-9-6-5-7-10-24)22-34(29(28)20-25)15-8-17-39-4/h5-7,9-11,14,20,22,27,30H,8,12-13,15-19,21,23H2,1-4H3/t30-/m1/s1.

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

tert-butyl (2R)-2-[[3-benzyl-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate has a molecular weight of 561.72 g/mol, XLogP of 5.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[3-benzyl-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 59494867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).