3-(2-amino-3H-benzimidazol-5-yl)-2-benzyl-3-hydroxy-1H-isoindole-1-carbaldehyde

C23H20N4O2 — CID 174604557

IUPAC3-(2-amino-3H-benzimidazol-5-yl)-2-benzyl-3-hydroxy-1H-isoindole-1-carbaldehyde
SMILESNc1nc2ccc(C3(O)c4ccccc4C(C=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C23H20N4O2/c24-22-25-19-11-10-16(12-20(19)26-22)23(29)18-9-5-4-8-17(18)21(14-28)27(23)13-15-6-2-1-3-7-15/h1-12,14,21,29H,13H2,(H3,24,25,26)
InChIKeyCJHXPHMTZDBHKD-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.09
Rot. Bonds4

About 3-(2-amino-3H-benzimidazol-5-yl)-2-benzyl-3-hydroxy-1H-isoindole-1-carbaldehyde

3-(2-amino-3H-benzimidazol-5-yl)-2-benzyl-3-hydroxy-1H-isoindole-1-carbaldehyde (PubChem CID 174604557) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-(2-amino-3H-benzimidazol-5-yl)-2-benzyl-3-hydroxy-1H-isoindole-1-carbaldehyde.

Molecular Properties

Compound Name3-(2-amino-3H-benzimidazol-5-yl)-2-benzyl-3-hydroxy-1H-isoindole-1-carbaldehyde
PubChem CID174604557
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name3-(2-amino-3H-benzimidazol-5-yl)-2-benzyl-3-hydroxy-1H-isoindole-1-carbaldehyde
SMILESNc1nc2ccc(C3(O)c4ccccc4C(C=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C23H20N4O2/c24-22-25-19-11-10-16(12-20(19)26-22)23(29)18-9-5-4-8-17(18)21(14-28)27(23)13-15-6-2-1-3-7-15/h1-12,14,21,29H,13H2,(H3,24,25,26)
InChIKeyCJHXPHMTZDBHKD-UHFFFAOYSA-N
XLogP3.09
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-amino-3H-benzimidazol-5-yl)-2-benzyl-3-hydroxy-1H-isoindole-1-carbaldehyde?
The IUPAC name of 3-(2-amino-3H-benzimidazol-5-yl)-2-benzyl-3-hydroxy-1H-isoindole-1-carbaldehyde (CID 174604557) is 3-(2-amino-3H-benzimidazol-5-yl)-2-benzyl-3-hydroxy-1H-isoindole-1-carbaldehyde.
What is the SMILES notation for 3-(2-amino-3H-benzimidazol-5-yl)-2-benzyl-3-hydroxy-1H-isoindole-1-carbaldehyde?
The canonical SMILES for 3-(2-amino-3H-benzimidazol-5-yl)-2-benzyl-3-hydroxy-1H-isoindole-1-carbaldehyde is Nc1nc2ccc(C3(O)c4ccccc4C(C=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of 3-(2-amino-3H-benzimidazol-5-yl)-2-benzyl-3-hydroxy-1H-isoindole-1-carbaldehyde?
The InChIKey is CJHXPHMTZDBHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c24-22-25-19-11-10-16(12-20(19)26-22)23(29)18-9-5-4-8-17(18)21(14-28)27(23)13-15-6-2-1-3-7-15/h1-12,14,21,29H,13H2,(H3,24,25,26).
What are the key properties of 3-(2-amino-3H-benzimidazol-5-yl)-2-benzyl-3-hydroxy-1H-isoindole-1-carbaldehyde?
3-(2-amino-3H-benzimidazol-5-yl)-2-benzyl-3-hydroxy-1H-isoindole-1-carbaldehyde has a molecular weight of 384.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3H-benzimidazol-5-yl)-2-benzyl-3-hydroxy-1H-isoindole-1-carbaldehyde is sourced from PubChem (CID 174604557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).