[2-(9H-fluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate

C26H25N3O2 — CID 140546287

IUPAC[2-(9H-fluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate
SMILESCN(C)CCCC(=O)Oc1ccc2nc(-c3cccc4c3-c3ccccc3C4)[nH]c2c1
InChIInChI=1S/C26H25N3O2/c1-29(2)14-6-11-24(30)31-19-12-13-22-23(16-19)28-26(27-22)21-10-5-8-18-15-17-7-3-4-9-20(17)25(18)21/h3-5,7-10,12-13,16H,6,11,14-15H2,1-2H3,(H,27,28)
InChIKeyGKXKAILPXPSNJX-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.05
Rot. Bonds6

About [2-(9H-fluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate

[2-(9H-fluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate (PubChem CID 140546287) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is [2-(9H-fluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[2-(9H-fluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate
PubChem CID140546287
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name[2-(9H-fluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate
SMILESCN(C)CCCC(=O)Oc1ccc2nc(-c3cccc4c3-c3ccccc3C4)[nH]c2c1
InChIInChI=1S/C26H25N3O2/c1-29(2)14-6-11-24(30)31-19-12-13-22-23(16-19)28-26(27-22)21-10-5-8-18-15-17-7-3-4-9-20(17)25(18)21/h3-5,7-10,12-13,16H,6,11,14-15H2,1-2H3,(H,27,28)
InChIKeyGKXKAILPXPSNJX-UHFFFAOYSA-N
XLogP5.05
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(9H-fluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate?
The IUPAC name of [2-(9H-fluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate (CID 140546287) is [2-(9H-fluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [2-(9H-fluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate?
The canonical SMILES for [2-(9H-fluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate is CN(C)CCCC(=O)Oc1ccc2nc(-c3cccc4c3-c3ccccc3C4)[nH]c2c1.
What is the InChIKey of [2-(9H-fluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate?
The InChIKey is GKXKAILPXPSNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-29(2)14-6-11-24(30)31-19-12-13-22-23(16-19)28-26(27-22)21-10-5-8-18-15-17-7-3-4-9-20(17)25(18)21/h3-5,7-10,12-13,16H,6,11,14-15H2,1-2H3,(H,27,28).
What are the key properties of [2-(9H-fluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate?
[2-(9H-fluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate has a molecular weight of 411.51 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-4-yl)-3H-benzimidazol-5-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 140546287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).