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

C27H35N5O3 — CID 25110395

IUPACN-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCOc1ccc(-c2nc(-c3ccc4[nH]cc(CNCCN(CC)CC)c4c3)no2)cc1OCC
InChIInChI=1S/C27H35N5O3/c1-5-32(6-2)14-13-28-17-21-18-29-23-11-9-19(15-22(21)23)26-30-27(35-31-26)20-10-12-24(33-7-3)25(16-20)34-8-4/h9-12,15-16,18,28-29H,5-8,13-14,17H2,1-4H3
InChIKeyQOCMZNWPUFMGDJ-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.11
Rot. Bonds13

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

N-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 25110395) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID25110395
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC NameN-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCOc1ccc(-c2nc(-c3ccc4[nH]cc(CNCCN(CC)CC)c4c3)no2)cc1OCC
InChIInChI=1S/C27H35N5O3/c1-5-32(6-2)14-13-28-17-21-18-29-23-11-9-19(15-22(21)23)26-30-27(35-31-26)20-10-12-24(33-7-3)25(16-20)34-8-4/h9-12,15-16,18,28-29H,5-8,13-14,17H2,1-4H3
InChIKeyQOCMZNWPUFMGDJ-UHFFFAOYSA-N
XLogP5.11
TPSA88.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.11
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-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine (CID 25110395) is N-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine is CCOc1ccc(-c2nc(-c3ccc4[nH]cc(CNCCN(CC)CC)c4c3)no2)cc1OCC.
What is the InChIKey of N-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is QOCMZNWPUFMGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-5-32(6-2)14-13-28-17-21-18-29-23-11-9-19(15-22(21)23)26-30-27(35-31-26)20-10-12-24(33-7-3)25(16-20)34-8-4/h9-12,15-16,18,28-29H,5-8,13-14,17H2,1-4H3.
What are the key properties of N-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine?
N-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 477.61 g/mol, XLogP of 5.11, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 25110395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).