N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine

C25H31N5O3 — CID 25110393

IUPACN-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCCOc1ccc(-c2nc(-c3cccc4[nH]cc(CNCCN(C)C)c34)no2)cc1OCC
InChIInChI=1S/C25H31N5O3/c1-5-31-21-11-10-17(14-22(21)32-6-2)25-28-24(29-33-25)19-8-7-9-20-23(19)18(16-27-20)15-26-12-13-30(3)4/h7-11,14,16,26-27H,5-6,12-13,15H2,1-4H3
InChIKeyDCWRDABPFYXZBW-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.33
Rot. Bonds11

About N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine

N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 25110393) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID25110393
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC NameN-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCCOc1ccc(-c2nc(-c3cccc4[nH]cc(CNCCN(C)C)c34)no2)cc1OCC
InChIInChI=1S/C25H31N5O3/c1-5-31-21-11-10-17(14-22(21)32-6-2)25-28-24(29-33-25)19-8-7-9-20-23(19)18(16-27-20)15-26-12-13-30(3)4/h7-11,14,16,26-27H,5-6,12-13,15H2,1-4H3
InChIKeyDCWRDABPFYXZBW-UHFFFAOYSA-N
XLogP4.33
TPSA88.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine (CID 25110393) is N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine is CCOc1ccc(-c2nc(-c3cccc4[nH]cc(CNCCN(C)C)c34)no2)cc1OCC.
What is the InChIKey of N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is DCWRDABPFYXZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-5-31-21-11-10-17(14-22(21)32-6-2)25-28-24(29-33-25)19-8-7-9-20-23(19)18(16-27-20)15-26-12-13-30(3)4/h7-11,14,16,26-27H,5-6,12-13,15H2,1-4H3.
What are the key properties of N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 449.56 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 25110393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).