6-[[3-(4-bromophenyl)-1H-indazol-6-yl]oxy]-N-methylhexan-1-amine;(E)-but-2-enedioic acid

C24H28BrN3O5 — CID 67596780

IUPAC6-[[3-(4-bromophenyl)-1H-indazol-6-yl]oxy]-N-methylhexan-1-amine;(E)-but-2-enedioic acid
SMILESCNCCCCCCOc1ccc2c(-c3ccc(Br)cc3)n[nH]c2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24BrN3O.C4H4O4/c1-22-12-4-2-3-5-13-25-17-10-11-18-19(14-17)23-24-20(18)15-6-8-16(21)9-7-15;5-3(6)1-2-4(7)8/h6-11,14,22H,2-5,12-13H2,1H3,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHVQRIYUQIDOUJZ-WLHGVMLRSA-N
MW518.41 g/mol
LogP4.86
Rot. Bonds11

About 6-[[3-(4-bromophenyl)-1H-indazol-6-yl]oxy]-N-methylhexan-1-amine;(E)-but-2-enedioic acid

6-[[3-(4-bromophenyl)-1H-indazol-6-yl]oxy]-N-methylhexan-1-amine;(E)-but-2-enedioic acid (PubChem CID 67596780) has the molecular formula C24H28BrN3O5 and a molecular weight of 518.41 g/mol. Its IUPAC name is 6-[[3-(4-bromophenyl)-1H-indazol-6-yl]oxy]-N-methylhexan-1-amine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name6-[[3-(4-bromophenyl)-1H-indazol-6-yl]oxy]-N-methylhexan-1-amine;(E)-but-2-enedioic acid
PubChem CID67596780
Molecular FormulaC24H28BrN3O5
Molecular Weight518.41 g/mol
Exact Mass517.12
IUPAC Name6-[[3-(4-bromophenyl)-1H-indazol-6-yl]oxy]-N-methylhexan-1-amine;(E)-but-2-enedioic acid
SMILESCNCCCCCCOc1ccc2c(-c3ccc(Br)cc3)n[nH]c2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24BrN3O.C4H4O4/c1-22-12-4-2-3-5-13-25-17-10-11-18-19(14-17)23-24-20(18)15-6-8-16(21)9-7-15;5-3(6)1-2-4(7)8/h6-11,14,22H,2-5,12-13H2,1H3,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHVQRIYUQIDOUJZ-WLHGVMLRSA-N
XLogP4.86
TPSA124.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.41
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(4-bromophenyl)-1H-indazol-6-yl]oxy]-N-methylhexan-1-amine;(E)-but-2-enedioic acid?
The IUPAC name of 6-[[3-(4-bromophenyl)-1H-indazol-6-yl]oxy]-N-methylhexan-1-amine;(E)-but-2-enedioic acid (CID 67596780) is 6-[[3-(4-bromophenyl)-1H-indazol-6-yl]oxy]-N-methylhexan-1-amine;(E)-but-2-enedioic acid.
What is the SMILES notation for 6-[[3-(4-bromophenyl)-1H-indazol-6-yl]oxy]-N-methylhexan-1-amine;(E)-but-2-enedioic acid?
The canonical SMILES for 6-[[3-(4-bromophenyl)-1H-indazol-6-yl]oxy]-N-methylhexan-1-amine;(E)-but-2-enedioic acid is CNCCCCCCOc1ccc2c(-c3ccc(Br)cc3)n[nH]c2c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 6-[[3-(4-bromophenyl)-1H-indazol-6-yl]oxy]-N-methylhexan-1-amine;(E)-but-2-enedioic acid?
The InChIKey is HVQRIYUQIDOUJZ-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H24BrN3O.C4H4O4/c1-22-12-4-2-3-5-13-25-17-10-11-18-19(14-17)23-24-20(18)15-6-8-16(21)9-7-15;5-3(6)1-2-4(7)8/h6-11,14,22H,2-5,12-13H2,1H3,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 6-[[3-(4-bromophenyl)-1H-indazol-6-yl]oxy]-N-methylhexan-1-amine;(E)-but-2-enedioic acid?
6-[[3-(4-bromophenyl)-1H-indazol-6-yl]oxy]-N-methylhexan-1-amine;(E)-but-2-enedioic acid has a molecular weight of 518.41 g/mol, XLogP of 4.86, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(4-bromophenyl)-1H-indazol-6-yl]oxy]-N-methylhexan-1-amine;(E)-but-2-enedioic acid is sourced from PubChem (CID 67596780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).