2-[3-bromo-5-[2-(2H-tetrazol-5-yl)phenyl]indol-1-yl]oct-2-enoic acid

C23H22BrN5O2 — CID 67772078

IUPAC2-[3-bromo-5-[2-(2H-tetrazol-5-yl)phenyl]indol-1-yl]oct-2-enoic acid
SMILESCCCCCC=C(C(=O)O)n1cc(Br)c2cc(-c3ccccc3-c3nn[nH]n3)ccc21
InChIInChI=1S/C23H22BrN5O2/c1-2-3-4-5-10-21(23(30)31)29-14-19(24)18-13-15(11-12-20(18)29)16-8-6-7-9-17(16)22-25-27-28-26-22/h6-14H,2-5H2,1H3,(H,30,31)(H,25,26,27,28)
InChIKeyVABHRXNNCPVWJS-UHFFFAOYSA-N
MW480.37 g/mol
LogP5.76
Rot. Bonds8

About 2-[3-bromo-5-[2-(2H-tetrazol-5-yl)phenyl]indol-1-yl]oct-2-enoic acid

2-[3-bromo-5-[2-(2H-tetrazol-5-yl)phenyl]indol-1-yl]oct-2-enoic acid (PubChem CID 67772078) has the molecular formula C23H22BrN5O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is 2-[3-bromo-5-[2-(2H-tetrazol-5-yl)phenyl]indol-1-yl]oct-2-enoic acid.

Molecular Properties

Compound Name2-[3-bromo-5-[2-(2H-tetrazol-5-yl)phenyl]indol-1-yl]oct-2-enoic acid
PubChem CID67772078
Molecular FormulaC23H22BrN5O2
Molecular Weight480.37 g/mol
Exact Mass479.10
IUPAC Name2-[3-bromo-5-[2-(2H-tetrazol-5-yl)phenyl]indol-1-yl]oct-2-enoic acid
SMILESCCCCCC=C(C(=O)O)n1cc(Br)c2cc(-c3ccccc3-c3nn[nH]n3)ccc21
InChIInChI=1S/C23H22BrN5O2/c1-2-3-4-5-10-21(23(30)31)29-14-19(24)18-13-15(11-12-20(18)29)16-8-6-7-9-17(16)22-25-27-28-26-22/h6-14H,2-5H2,1H3,(H,30,31)(H,25,26,27,28)
InChIKeyVABHRXNNCPVWJS-UHFFFAOYSA-N
XLogP5.76
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.37
LogP ≤ 55.76
H-Bond Donors ≤ 52
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 2-[3-bromo-5-[2-(2H-tetrazol-5-yl)phenyl]indol-1-yl]oct-2-enoic acid?
The IUPAC name of 2-[3-bromo-5-[2-(2H-tetrazol-5-yl)phenyl]indol-1-yl]oct-2-enoic acid (CID 67772078) is 2-[3-bromo-5-[2-(2H-tetrazol-5-yl)phenyl]indol-1-yl]oct-2-enoic acid.
What is the SMILES notation for 2-[3-bromo-5-[2-(2H-tetrazol-5-yl)phenyl]indol-1-yl]oct-2-enoic acid?
The canonical SMILES for 2-[3-bromo-5-[2-(2H-tetrazol-5-yl)phenyl]indol-1-yl]oct-2-enoic acid is CCCCCC=C(C(=O)O)n1cc(Br)c2cc(-c3ccccc3-c3nn[nH]n3)ccc21.
What is the InChIKey of 2-[3-bromo-5-[2-(2H-tetrazol-5-yl)phenyl]indol-1-yl]oct-2-enoic acid?
The InChIKey is VABHRXNNCPVWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O2/c1-2-3-4-5-10-21(23(30)31)29-14-19(24)18-13-15(11-12-20(18)29)16-8-6-7-9-17(16)22-25-27-28-26-22/h6-14H,2-5H2,1H3,(H,30,31)(H,25,26,27,28).
What are the key properties of 2-[3-bromo-5-[2-(2H-tetrazol-5-yl)phenyl]indol-1-yl]oct-2-enoic acid?
2-[3-bromo-5-[2-(2H-tetrazol-5-yl)phenyl]indol-1-yl]oct-2-enoic acid has a molecular weight of 480.37 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-[2-(2H-tetrazol-5-yl)phenyl]indol-1-yl]oct-2-enoic acid is sourced from PubChem (CID 67772078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).