diethyl 2-[4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]propanedioate

C24H34N2O6 — CID 135164461

IUPACdiethyl 2-[4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H34N2O6/c1-7-30-21(27)20(22(28)31-8-2)15(3)19(26-23(29)32-24(4,5)6)13-16-14-25-18-12-10-9-11-17(16)18/h9-12,14-15,19-20,25H,7-8,13H2,1-6H3,(H,26,29)
InChIKeyDKGRWSYQPUTZDX-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.98
Rot. Bonds9

About diethyl 2-[4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]propanedioate

diethyl 2-[4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]propanedioate (PubChem CID 135164461) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is diethyl 2-[4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]propanedioate
PubChem CID135164461
Molecular FormulaC24H34N2O6
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Namediethyl 2-[4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H34N2O6/c1-7-30-21(27)20(22(28)31-8-2)15(3)19(26-23(29)32-24(4,5)6)13-16-14-25-18-12-10-9-11-17(16)18/h9-12,14-15,19-20,25H,7-8,13H2,1-6H3,(H,26,29)
InChIKeyDKGRWSYQPUTZDX-UHFFFAOYSA-N
XLogP3.98
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]propanedioate (CID 135164461) is diethyl 2-[4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of diethyl 2-[4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]propanedioate?
The InChIKey is DKGRWSYQPUTZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O6/c1-7-30-21(27)20(22(28)31-8-2)15(3)19(26-23(29)32-24(4,5)6)13-16-14-25-18-12-10-9-11-17(16)18/h9-12,14-15,19-20,25H,7-8,13H2,1-6H3,(H,26,29).
What are the key properties of diethyl 2-[4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]propanedioate?
diethyl 2-[4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]propanedioate has a molecular weight of 446.54 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]propanedioate is sourced from PubChem (CID 135164461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).