5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde

C24H17F2N3O2 — CID 88575648

IUPAC5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde
SMILESCc1ccc(Oc2nc3c(F)c(-c4ccc5c(ccn5C)c4)c(F)cc3[nH]2)cc1C=O
InChIInChI=1S/C24H17F2N3O2/c1-13-3-5-17(10-16(13)12-30)31-24-27-19-11-18(25)21(22(26)23(19)28-24)15-4-6-20-14(9-15)7-8-29(20)2/h3-12H,1-2H3,(H,27,28)
InChIKeyIYVMAXZBEVUQIL-UHFFFAOYSA-N
MW417.42 g/mol
LogP5.91
Rot. Bonds4

About 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde

5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde (PubChem CID 88575648) has the molecular formula C24H17F2N3O2 and a molecular weight of 417.42 g/mol. Its IUPAC name is 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde.

Molecular Properties

Compound Name5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde
PubChem CID88575648
Molecular FormulaC24H17F2N3O2
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde
SMILESCc1ccc(Oc2nc3c(F)c(-c4ccc5c(ccn5C)c4)c(F)cc3[nH]2)cc1C=O
InChIInChI=1S/C24H17F2N3O2/c1-13-3-5-17(10-16(13)12-30)31-24-27-19-11-18(25)21(22(26)23(19)28-24)15-4-6-20-14(9-15)7-8-29(20)2/h3-12H,1-2H3,(H,27,28)
InChIKeyIYVMAXZBEVUQIL-UHFFFAOYSA-N
XLogP5.91
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde?
The IUPAC name of 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde (CID 88575648) is 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde.
What is the SMILES notation for 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde?
The canonical SMILES for 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde is Cc1ccc(Oc2nc3c(F)c(-c4ccc5c(ccn5C)c4)c(F)cc3[nH]2)cc1C=O.
What is the InChIKey of 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde?
The InChIKey is IYVMAXZBEVUQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O2/c1-13-3-5-17(10-16(13)12-30)31-24-27-19-11-18(25)21(22(26)23(19)28-24)15-4-6-20-14(9-15)7-8-29(20)2/h3-12H,1-2H3,(H,27,28).
What are the key properties of 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde?
5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde has a molecular weight of 417.42 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde is sourced from PubChem (CID 88575648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).