cyclopropylmethyl 3-[4-[(3-ethyl-2,3-dihydroindazol-1-yl)oxymethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H37N3O6 — CID 123546515

About cyclopropylmethyl 3-[4-[(3-ethyl-2,3-dihydroindazol-1-yl)oxymethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

cyclopropylmethyl 3-[4-[(3-ethyl-2,3-dihydroindazol-1-yl)oxymethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 123546515) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is cyclopropylmethyl 3-[4-[(3-ethyl-2,3-dihydroindazol-1-yl)oxymethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: cyclopropylmethyl 3-[4-[(3-ethyl-2,3-dihydroindazol-1-yl)oxymethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 123546515
• Molecular Formula: C28H37N3O6
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.27
• IUPAC Name: cyclopropylmethyl 3-[4-[(3-ethyl-2,3-dihydroindazol-1-yl)oxymethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CCC1NN(OCOc2ccc(CC(NC(=O)OC(C)(C)C)C(=O)OCC3CC3)cc2)c2ccccc21
• InChI: InChI=1S/C28H37N3O6/c1-5-23-22-8-6-7-9-25(22)31(30-23)36-18-35-21-14-12-19(13-15-21)16-24(26(32)34-17-20-10-11-20)29-27(33)37-28(2,3)4/h6-9,12-15,20,23-24,30H,5,10-11,16-18H2,1-4H3,(H,29,33)
• InChIKey: MIOFWCFWQVWGGP-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 3-[4-[(3-ethyl-2,3-dihydroindazol-1-yl)oxymethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of cyclopropylmethyl 3-[4-[(3-ethyl-2,3-dihydroindazol-1-yl)oxymethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 123546515) is cyclopropylmethyl 3-[4-[(3-ethyl-2,3-dihydroindazol-1-yl)oxymethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for cyclopropylmethyl 3-[4-[(3-ethyl-2,3-dihydroindazol-1-yl)oxymethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for cyclopropylmethyl 3-[4-[(3-ethyl-2,3-dihydroindazol-1-yl)oxymethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCC1NN(OCOc2ccc(CC(NC(=O)OC(C)(C)C)C(=O)OCC3CC3)cc2)c2ccccc21.

What is the InChIKey of cyclopropylmethyl 3-[4-[(3-ethyl-2,3-dihydroindazol-1-yl)oxymethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is MIOFWCFWQVWGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-5-23-22-8-6-7-9-25(22)31(30-23)36-18-35-21-14-12-19(13-15-21)16-24(26(32)34-17-20-10-11-20)29-27(33)37-28(2,3)4/h6-9,12-15,20,23-24,30H,5,10-11,16-18H2,1-4H3,(H,29,33).

What are the key properties of cyclopropylmethyl 3-[4-[(3-ethyl-2,3-dihydroindazol-1-yl)oxymethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

cyclopropylmethyl 3-[4-[(3-ethyl-2,3-dihydroindazol-1-yl)oxymethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 511.62 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl 3-[4-[(3-ethyl-2,3-dihydroindazol-1-yl)oxymethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 123546515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).