4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole

C26H28BrN3O2 — CID 11214076

IUPAC4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Cc3cccnc3)cc(OC)c21
InChIInChI=1S/C26H28BrN3O2/c1-17(2)19-7-9-20(10-8-19)26-29-24-23(27)21(14-18-6-5-11-28-16-18)15-22(32-4)25(24)30(26)12-13-31-3/h5-11,15-17H,12-14H2,1-4H3
InChIKeyOHAYNKSQLXIYQG-UHFFFAOYSA-N
MW494.43 g/mol
LogP6.23
Rot. Bonds8

About 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole

4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole (PubChem CID 11214076) has the molecular formula C26H28BrN3O2 and a molecular weight of 494.43 g/mol. Its IUPAC name is 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole.

Molecular Properties

Compound Name4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole
PubChem CID11214076
Molecular FormulaC26H28BrN3O2
Molecular Weight494.43 g/mol
Exact Mass493.14
IUPAC Name4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Cc3cccnc3)cc(OC)c21
InChIInChI=1S/C26H28BrN3O2/c1-17(2)19-7-9-20(10-8-19)26-29-24-23(27)21(14-18-6-5-11-28-16-18)15-22(32-4)25(24)30(26)12-13-31-3/h5-11,15-17H,12-14H2,1-4H3
InChIKeyOHAYNKSQLXIYQG-UHFFFAOYSA-N
XLogP6.23
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole?
The IUPAC name of 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole (CID 11214076) is 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole.
What is the SMILES notation for 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole?
The canonical SMILES for 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole is COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Cc3cccnc3)cc(OC)c21.
What is the InChIKey of 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole?
The InChIKey is OHAYNKSQLXIYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O2/c1-17(2)19-7-9-20(10-8-19)26-29-24-23(27)21(14-18-6-5-11-28-16-18)15-22(32-4)25(24)30(26)12-13-31-3/h5-11,15-17H,12-14H2,1-4H3.
What are the key properties of 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole?
4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole has a molecular weight of 494.43 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)benzimidazole is sourced from PubChem (CID 11214076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).