1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol

C23H21ClF3N3O — CID 17028445

About 1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol

1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol (PubChem CID 17028445) has the molecular formula C23H21ClF3N3O and a molecular weight of 447.89 g/mol. Its IUPAC name is 1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
• PubChem CID: 17028445
• Molecular Formula: C23H21ClF3N3O
• Molecular Weight: 447.89 g/mol
• Exact Mass: 447.13
• IUPAC Name: 1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
• SMILES: OC(Cn1c(C(F)(F)F)nc2ccccc21)Cn1c2c(c3cccc(Cl)c31)CCCC2
• InChI: InChI=1S/C23H21ClF3N3O/c24-17-8-5-7-16-15-6-1-3-10-19(15)29(21(16)17)12-14(31)13-30-20-11-4-2-9-18(20)28-22(30)23(25,26)27/h2,4-5,7-9,11,14,31H,1,3,6,10,12-13H2
• InChIKey: NPYBJKAIWJSSGQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 42.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.89
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?

The IUPAC name of 1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol (CID 17028445) is 1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol.

What is the SMILES notation for 1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?

The canonical SMILES for 1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol is OC(Cn1c(C(F)(F)F)nc2ccccc21)Cn1c2c(c3cccc(Cl)c31)CCCC2.

What is the InChIKey of 1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?

The InChIKey is NPYBJKAIWJSSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O/c24-17-8-5-7-16-15-6-1-3-10-19(15)29(21(16)17)12-14(31)13-30-20-11-4-2-9-18(20)28-22(30)23(25,26)27/h2,4-5,7-9,11,14,31H,1,3,6,10,12-13H2.

What are the key properties of 1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?

1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol has a molecular weight of 447.89 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 17028445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).