5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C27H26ClN3O3 — CID 59267467

About 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267467) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• PubChem CID: 59267467
• Molecular Formula: C27H26ClN3O3
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.17
• IUPAC Name: 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• SMILES: Cc1ccc(Oc2nc3cc(-c4ccc(C(C)C)c5c4CCN5C)c(Cl)cc3[nH]2)cc1C(=O)O
• InChI: InChI=1S/C27H26ClN3O3/c1-14(2)17-7-8-18(19-9-10-31(4)25(17)19)21-12-23-24(13-22(21)28)30-27(29-23)34-16-6-5-15(3)20(11-16)26(32)33/h5-8,11-14H,9-10H2,1-4H3,(H,29,30)(H,32,33)
• InChIKey: BEHAYBCBSSLAED-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The IUPAC name of 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267467) is 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

What is the SMILES notation for 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The canonical SMILES for 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc(C(C)C)c5c4CCN5C)c(Cl)cc3[nH]2)cc1C(=O)O.

What is the InChIKey of 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The InChIKey is BEHAYBCBSSLAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-14(2)17-7-8-18(19-9-10-31(4)25(17)19)21-12-23-24(13-22(21)28)30-27(29-23)34-16-6-5-15(3)20(11-16)26(32)33/h5-8,11-14H,9-10H2,1-4H3,(H,29,30)(H,32,33).

What are the key properties of 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 475.98 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-chloro-5-(1-methyl-7-propan-2-yl-2,3-dihydroindol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).