N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]propan-1-amine

C24H28N4O3 — CID 154732617

IUPACN-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1c[nH]c2cccc(-c3noc(-c4ccc(OCC)c(OCC)c4)n3)c12
InChIInChI=1S/C24H28N4O3/c1-4-12-25-14-17-15-26-19-9-7-8-18(22(17)19)23-27-24(31-28-23)16-10-11-20(29-5-2)21(13-16)30-6-3/h7-11,13,15,25-26H,4-6,12,14H2,1-3H3
InChIKeyOYNAQRAKFPPFPF-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.18
Rot. Bonds10

About N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]propan-1-amine

N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]propan-1-amine (PubChem CID 154732617) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]propan-1-amine
PubChem CID154732617
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1c[nH]c2cccc(-c3noc(-c4ccc(OCC)c(OCC)c4)n3)c12
InChIInChI=1S/C24H28N4O3/c1-4-12-25-14-17-15-26-19-9-7-8-18(22(17)19)23-27-24(31-28-23)16-10-11-20(29-5-2)21(13-16)30-6-3/h7-11,13,15,25-26H,4-6,12,14H2,1-3H3
InChIKeyOYNAQRAKFPPFPF-UHFFFAOYSA-N
XLogP5.18
TPSA85.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]propan-1-amine?
The IUPAC name of N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]propan-1-amine (CID 154732617) is N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]propan-1-amine is CCCNCc1c[nH]c2cccc(-c3noc(-c4ccc(OCC)c(OCC)c4)n3)c12.
What is the InChIKey of N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]propan-1-amine?
The InChIKey is OYNAQRAKFPPFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-4-12-25-14-17-15-26-19-9-7-8-18(22(17)19)23-27-24(31-28-23)16-10-11-20(29-5-2)21(13-16)30-6-3/h7-11,13,15,25-26H,4-6,12,14H2,1-3H3.
What are the key properties of N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]propan-1-amine?
N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl]propan-1-amine has a molecular weight of 420.51 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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]propan-1-amine is sourced from PubChem (CID 154732617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).