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

C27H35N5O3 — CID 44819276

IUPACN-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCOc1ccc(-c2nc(-c3cccc4[nH]cc(CNCCN(CC)CC)c34)no2)cc1OCC
InChIInChI=1S/C27H35N5O3/c1-5-32(6-2)15-14-28-17-20-18-29-22-11-9-10-21(25(20)22)26-30-27(35-31-26)19-12-13-23(33-7-3)24(16-19)34-8-4/h9-13,16,18,28-29H,5-8,14-15,17H2,1-4H3
InChIKeyIUNQXYVFLMMYLB-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.11
Rot. Bonds13

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

N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 44819276) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 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'-diethylethane-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'-diethylethane-1,2-diamine
PubChem CID44819276
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC NameN-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCOc1ccc(-c2nc(-c3cccc4[nH]cc(CNCCN(CC)CC)c34)no2)cc1OCC
InChIInChI=1S/C27H35N5O3/c1-5-32(6-2)15-14-28-17-20-18-29-22-11-9-10-21(25(20)22)26-30-27(35-31-26)19-12-13-23(33-7-3)24(16-19)34-8-4/h9-13,16,18,28-29H,5-8,14-15,17H2,1-4H3
InChIKeyIUNQXYVFLMMYLB-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-[[4-[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-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine (CID 44819276) is N-[[4-[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-[[4-[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-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine is CCOc1ccc(-c2nc(-c3cccc4[nH]cc(CNCCN(CC)CC)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'-diethylethane-1,2-diamine?
The InChIKey is IUNQXYVFLMMYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-5-32(6-2)15-14-28-17-20-18-29-22-11-9-10-21(25(20)22)26-30-27(35-31-26)19-12-13-23(33-7-3)24(16-19)34-8-4/h9-13,16,18,28-29H,5-8,14-15,17H2,1-4H3.
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'-diethylethane-1,2-diamine?
N-[[4-[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-[[4-[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 44819276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).