1-(7-chloro-2,3-dimethylindol-1-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol

C21H19ClF3N3O — CID 17028444

IUPAC1-(7-chloro-2,3-dimethylindol-1-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
SMILESCc1c(C)n(CC(O)Cn2c(C(F)(F)F)nc3ccccc32)c2c(Cl)cccc12
InChIInChI=1S/C21H19ClF3N3O/c1-12-13(2)27(19-15(12)6-5-7-16(19)22)10-14(29)11-28-18-9-4-3-8-17(18)26-20(28)21(23,24)25/h3-9,14,29H,10-11H2,1-2H3
InChIKeyMNAKGXLXOVFJJS-UHFFFAOYSA-N
MW421.85 g/mol
LogP5.34
Rot. Bonds4

About 1-(7-chloro-2,3-dimethylindol-1-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol

1-(7-chloro-2,3-dimethylindol-1-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol (PubChem CID 17028444) has the molecular formula C21H19ClF3N3O and a molecular weight of 421.85 g/mol. Its IUPAC name is 1-(7-chloro-2,3-dimethylindol-1-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(7-chloro-2,3-dimethylindol-1-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
PubChem CID17028444
Molecular FormulaC21H19ClF3N3O
Molecular Weight421.85 g/mol
Exact Mass421.12
IUPAC Name1-(7-chloro-2,3-dimethylindol-1-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
SMILESCc1c(C)n(CC(O)Cn2c(C(F)(F)F)nc3ccccc32)c2c(Cl)cccc12
InChIInChI=1S/C21H19ClF3N3O/c1-12-13(2)27(19-15(12)6-5-7-16(19)22)10-14(29)11-28-18-9-4-3-8-17(18)26-20(28)21(23,24)25/h3-9,14,29H,10-11H2,1-2H3
InChIKeyMNAKGXLXOVFJJS-UHFFFAOYSA-N
XLogP5.34
TPSA42.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.85
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-2,3-dimethylindol-1-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
The IUPAC name of 1-(7-chloro-2,3-dimethylindol-1-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol (CID 17028444) is 1-(7-chloro-2,3-dimethylindol-1-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-(7-chloro-2,3-dimethylindol-1-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
The canonical SMILES for 1-(7-chloro-2,3-dimethylindol-1-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol is Cc1c(C)n(CC(O)Cn2c(C(F)(F)F)nc3ccccc32)c2c(Cl)cccc12.
What is the InChIKey of 1-(7-chloro-2,3-dimethylindol-1-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
The InChIKey is MNAKGXLXOVFJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O/c1-12-13(2)27(19-15(12)6-5-7-16(19)22)10-14(29)11-28-18-9-4-3-8-17(18)26-20(28)21(23,24)25/h3-9,14,29H,10-11H2,1-2H3.
What are the key properties of 1-(7-chloro-2,3-dimethylindol-1-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
1-(7-chloro-2,3-dimethylindol-1-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol has a molecular weight of 421.85 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-2,3-dimethylindol-1-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 17028444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).