2-[4-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

C₃₅H₃₀N₄O₃ — CID 155560192

About 2-[4-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

2-[4-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155560192) has the molecular formula C₃₅H₃₀N₄O₃ and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[4-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
• PubChem CID: 155560192
• Molecular Formula: C₃₅H₃₀N₄O₃
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.23
• IUPAC Name: 2-[4-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
• SMILES: CCCc1nc2c(C)cc(-c3nc4cccc(C)c4o3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
• InChI: InChI=1S/C35H30N4O3/c1-4-9-31-37-32-22(3)18-24(34-36-27-13-7-10-21(2)33(27)42-34)19-30(32)39(31)20-23-11-8-15-28-25(23)16-17-38(28)29-14-6-5-12-26(29)35(40)41/h5-8,10-19H,4,9,20H2,1-3H3,(H,40,41)
• InChIKey: OEAWPZGAKHPVHG-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 86.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?

The IUPAC name of 2-[4-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155560192) is 2-[4-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

What is the SMILES notation for 2-[4-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?

The canonical SMILES for 2-[4-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCc1nc2c(C)cc(-c3nc4cccc(C)c4o3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O.

What is the InChIKey of 2-[4-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?

The InChIKey is OEAWPZGAKHPVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O3/c1-4-9-31-37-32-22(3)18-24(34-36-27-13-7-10-21(2)33(27)42-34)19-30(32)39(31)20-23-11-8-15-28-25(23)16-17-38(28)29-14-6-5-12-26(29)35(40)41/h5-8,10-19H,4,9,20H2,1-3H3,(H,40,41).

What are the key properties of 2-[4-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?

2-[4-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 554.65 g/mol, XLogP of 8.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155560192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155560192 — identifiers, structure, computed properties (public domain)

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