2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-pyridin-3-ylethyl)benzimidazole-5-carboxylic acid

C29H26F2N4O2 — CID 177149412

About 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-pyridin-3-ylethyl)benzimidazole-5-carboxylic acid

2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-pyridin-3-ylethyl)benzimidazole-5-carboxylic acid (PubChem CID 177149412) has the molecular formula C29H26F2N4O2 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-pyridin-3-ylethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-pyridin-3-ylethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 177149412
• Molecular Formula: C29H26F2N4O2
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.20
• IUPAC Name: 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-pyridin-3-ylethyl)benzimidazole-5-carboxylic acid
• SMILES: CCn1c2c(c3cc(-c4nc5cc(C(=O)O)ccc5n4CCc4cccnc4)ccc31)CC(F)(F)CC2
• InChI: InChI=1S/C29H26F2N4O2/c1-2-34-24-7-5-19(14-21(24)22-16-29(30,31)11-9-25(22)34)27-33-23-15-20(28(36)37)6-8-26(23)35(27)13-10-18-4-3-12-32-17-18/h3-8,12,14-15,17H,2,9-11,13,16H2,1H3,(H,36,37)
• InChIKey: KQCWJWMIGCCJBX-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 72.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-pyridin-3-ylethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-pyridin-3-ylethyl)benzimidazole-5-carboxylic acid (CID 177149412) is 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-pyridin-3-ylethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-pyridin-3-ylethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-pyridin-3-ylethyl)benzimidazole-5-carboxylic acid is CCn1c2c(c3cc(-c4nc5cc(C(=O)O)ccc5n4CCc4cccnc4)ccc31)CC(F)(F)CC2.

What is the InChIKey of 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-pyridin-3-ylethyl)benzimidazole-5-carboxylic acid?

The InChIKey is KQCWJWMIGCCJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O2/c1-2-34-24-7-5-19(14-21(24)22-16-29(30,31)11-9-25(22)34)27-33-23-15-20(28(36)37)6-8-26(23)35(27)13-10-18-4-3-12-32-17-18/h3-8,12,14-15,17H,2,9-11,13,16H2,1H3,(H,36,37).

What are the key properties of 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-pyridin-3-ylethyl)benzimidazole-5-carboxylic acid?

2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-pyridin-3-ylethyl)benzimidazole-5-carboxylic acid has a molecular weight of 500.55 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-ethyl-6,6-difluoro-7,8-dihydro-5H-carbazol-3-yl)-1-(2-pyridin-3-ylethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 177149412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).