tert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate

C37H51N3O3 — CID 70270558

IUPACtert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2C(C)CNCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C37H51N3O3/c1-23-17-24(2)19-27(18-23)34-33(25(3)21-38-16-15-32(41)43-36(4,5)6)30-20-28(11-14-31(30)39-34)37(7,8)35(42)40-22-26-9-12-29(40)13-10-26/h11,14,17-20,25-26,29,38-39H,9-10,12-13,15-16,21-22H2,1-8H3
InChIKeyJSXGOWCKTQLSDS-UHFFFAOYSA-N
MW585.83 g/mol
LogP7.56
Rot. Bonds9

About tert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate

tert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate (PubChem CID 70270558) has the molecular formula C37H51N3O3 and a molecular weight of 585.83 g/mol. Its IUPAC name is tert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate
PubChem CID70270558
Molecular FormulaC37H51N3O3
Molecular Weight585.83 g/mol
Exact Mass585.39
IUPAC Nametert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2C(C)CNCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C37H51N3O3/c1-23-17-24(2)19-27(18-23)34-33(25(3)21-38-16-15-32(41)43-36(4,5)6)30-20-28(11-14-31(30)39-34)37(7,8)35(42)40-22-26-9-12-29(40)13-10-26/h11,14,17-20,25-26,29,38-39H,9-10,12-13,15-16,21-22H2,1-8H3
InChIKeyJSXGOWCKTQLSDS-UHFFFAOYSA-N
XLogP7.56
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.83
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate?
The IUPAC name of tert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate (CID 70270558) is tert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate?
The canonical SMILES for tert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate is Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2C(C)CNCCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate?
The InChIKey is JSXGOWCKTQLSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N3O3/c1-23-17-24(2)19-27(18-23)34-33(25(3)21-38-16-15-32(41)43-36(4,5)6)30-20-28(11-14-31(30)39-34)37(7,8)35(42)40-22-26-9-12-29(40)13-10-26/h11,14,17-20,25-26,29,38-39H,9-10,12-13,15-16,21-22H2,1-8H3.
What are the key properties of tert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate?
tert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate has a molecular weight of 585.83 g/mol, XLogP of 7.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propylamino]propanoate is sourced from PubChem (CID 70270558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).