2-[5-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-6-fluoroindol-1-yl]ethanol

C25H21ClFN3O2 — CID 58318578

IUPAC2-[5-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-6-fluoroindol-1-yl]ethanol
SMILESCc1ccc(Oc2nc3cc(-c4cc5ccn(CCO)c5cc4F)c(Cl)cc3[nH]2)cc1C
InChIInChI=1S/C25H21ClFN3O2/c1-14-3-4-17(9-15(14)2)32-25-28-22-11-18(20(26)12-23(22)29-25)19-10-16-5-6-30(7-8-31)24(16)13-21(19)27/h3-6,9-13,31H,7-8H2,1-2H3,(H,28,29)
InChIKeyVTOGQQWTBRYFTJ-UHFFFAOYSA-N
MW449.91 g/mol
LogP6.38
Rot. Bonds5

About 2-[5-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-6-fluoroindol-1-yl]ethanol

2-[5-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-6-fluoroindol-1-yl]ethanol (PubChem CID 58318578) has the molecular formula C25H21ClFN3O2 and a molecular weight of 449.91 g/mol. Its IUPAC name is 2-[5-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-6-fluoroindol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-6-fluoroindol-1-yl]ethanol
PubChem CID58318578
Molecular FormulaC25H21ClFN3O2
Molecular Weight449.91 g/mol
Exact Mass449.13
IUPAC Name2-[5-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-6-fluoroindol-1-yl]ethanol
SMILESCc1ccc(Oc2nc3cc(-c4cc5ccn(CCO)c5cc4F)c(Cl)cc3[nH]2)cc1C
InChIInChI=1S/C25H21ClFN3O2/c1-14-3-4-17(9-15(14)2)32-25-28-22-11-18(20(26)12-23(22)29-25)19-10-16-5-6-30(7-8-31)24(16)13-21(19)27/h3-6,9-13,31H,7-8H2,1-2H3,(H,28,29)
InChIKeyVTOGQQWTBRYFTJ-UHFFFAOYSA-N
XLogP6.38
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-6-fluoroindol-1-yl]ethanol?
The IUPAC name of 2-[5-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-6-fluoroindol-1-yl]ethanol (CID 58318578) is 2-[5-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-6-fluoroindol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-6-fluoroindol-1-yl]ethanol?
The canonical SMILES for 2-[5-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-6-fluoroindol-1-yl]ethanol is Cc1ccc(Oc2nc3cc(-c4cc5ccn(CCO)c5cc4F)c(Cl)cc3[nH]2)cc1C.
What is the InChIKey of 2-[5-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-6-fluoroindol-1-yl]ethanol?
The InChIKey is VTOGQQWTBRYFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2/c1-14-3-4-17(9-15(14)2)32-25-28-22-11-18(20(26)12-23(22)29-25)19-10-16-5-6-30(7-8-31)24(16)13-21(19)27/h3-6,9-13,31H,7-8H2,1-2H3,(H,28,29).
What are the key properties of 2-[5-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-6-fluoroindol-1-yl]ethanol?
2-[5-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-6-fluoroindol-1-yl]ethanol has a molecular weight of 449.91 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-chloro-2-(3,4-dimethylphenoxy)-1H-benzimidazol-5-yl]-6-fluoroindol-1-yl]ethanol is sourced from PubChem (CID 58318578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).