2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine

C17H22BrN7O — CID 59053149

IUPAC2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine
SMILESNC(N)=NCCCCCNc1noc(Cc2c[nH]c3cc(Br)ccc23)n1
InChIInChI=1S/C17H22BrN7O/c18-12-4-5-13-11(10-23-14(13)9-12)8-15-24-17(25-26-15)22-7-3-1-2-6-21-16(19)20/h4-5,9-10,23H,1-3,6-8H2,(H,22,25)(H4,19,20,21)
InChIKeySSDJERJRAHRKGJ-UHFFFAOYSA-N
MW420.32 g/mol
LogP2.76
Rot. Bonds9

About 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine

2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine (PubChem CID 59053149) has the molecular formula C17H22BrN7O and a molecular weight of 420.32 g/mol. Its IUPAC name is 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine.

Molecular Properties

Compound Name2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine
PubChem CID59053149
Molecular FormulaC17H22BrN7O
Molecular Weight420.32 g/mol
Exact Mass419.11
IUPAC Name2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine
SMILESNC(N)=NCCCCCNc1noc(Cc2c[nH]c3cc(Br)ccc23)n1
InChIInChI=1S/C17H22BrN7O/c18-12-4-5-13-11(10-23-14(13)9-12)8-15-24-17(25-26-15)22-7-3-1-2-6-21-16(19)20/h4-5,9-10,23H,1-3,6-8H2,(H,22,25)(H4,19,20,21)
InChIKeySSDJERJRAHRKGJ-UHFFFAOYSA-N
XLogP2.76
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.32
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine?
The IUPAC name of 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine (CID 59053149) is 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine.
What is the SMILES notation for 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine?
The canonical SMILES for 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine is NC(N)=NCCCCCNc1noc(Cc2c[nH]c3cc(Br)ccc23)n1.
What is the InChIKey of 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine?
The InChIKey is SSDJERJRAHRKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN7O/c18-12-4-5-13-11(10-23-14(13)9-12)8-15-24-17(25-26-15)22-7-3-1-2-6-21-16(19)20/h4-5,9-10,23H,1-3,6-8H2,(H,22,25)(H4,19,20,21).
What are the key properties of 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine?
2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine has a molecular weight of 420.32 g/mol, XLogP of 2.76, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine is sourced from PubChem (CID 59053149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).