3-[[4-bromo-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carbaldehyde

C26H22BrN5O — CID 123755432

IUPAC3-[[4-bromo-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carbaldehyde
SMILESO=CN1CCC(Cn2c(-c3ccc(-c4ccc5[nH]ncc5c4)cc3)nc3c(Br)cccc32)C1
InChIInChI=1S/C26H22BrN5O/c27-22-2-1-3-24-25(22)29-26(32(24)15-17-10-11-31(14-17)16-33)19-6-4-18(5-7-19)20-8-9-23-21(12-20)13-28-30-23/h1-9,12-13,16-17H,10-11,14-15H2,(H,28,30)
InChIKeyUHGCYEFQUKBNQM-UHFFFAOYSA-N
MW500.40 g/mol
LogP5.49
Rot. Bonds5

About 3-[[4-bromo-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carbaldehyde

3-[[4-bromo-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carbaldehyde (PubChem CID 123755432) has the molecular formula C26H22BrN5O and a molecular weight of 500.40 g/mol. Its IUPAC name is 3-[[4-bromo-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[[4-bromo-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carbaldehyde
PubChem CID123755432
Molecular FormulaC26H22BrN5O
Molecular Weight500.40 g/mol
Exact Mass499.10
IUPAC Name3-[[4-bromo-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carbaldehyde
SMILESO=CN1CCC(Cn2c(-c3ccc(-c4ccc5[nH]ncc5c4)cc3)nc3c(Br)cccc32)C1
InChIInChI=1S/C26H22BrN5O/c27-22-2-1-3-24-25(22)29-26(32(24)15-17-10-11-31(14-17)16-33)19-6-4-18(5-7-19)20-8-9-23-21(12-20)13-28-30-23/h1-9,12-13,16-17H,10-11,14-15H2,(H,28,30)
InChIKeyUHGCYEFQUKBNQM-UHFFFAOYSA-N
XLogP5.49
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.40
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carbaldehyde?
The IUPAC name of 3-[[4-bromo-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carbaldehyde (CID 123755432) is 3-[[4-bromo-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-[[4-bromo-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-[[4-bromo-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carbaldehyde is O=CN1CCC(Cn2c(-c3ccc(-c4ccc5[nH]ncc5c4)cc3)nc3c(Br)cccc32)C1.
What is the InChIKey of 3-[[4-bromo-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carbaldehyde?
The InChIKey is UHGCYEFQUKBNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN5O/c27-22-2-1-3-24-25(22)29-26(32(24)15-17-10-11-31(14-17)16-33)19-6-4-18(5-7-19)20-8-9-23-21(12-20)13-28-30-23/h1-9,12-13,16-17H,10-11,14-15H2,(H,28,30).
What are the key properties of 3-[[4-bromo-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carbaldehyde?
3-[[4-bromo-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carbaldehyde has a molecular weight of 500.40 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 123755432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).