2-[5-[[2-butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

C36H32N4O3 — CID 155539281

IUPAC2-[5-[[2-butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(-c3nc4c(C)cccc4o3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C36H32N4O3/c1-4-5-13-32-37-33-23(3)18-26(35-38-34-22(2)9-8-12-31(34)43-35)20-30(33)40(32)21-24-14-15-28-25(19-24)16-17-39(28)29-11-7-6-10-27(29)36(41)42/h6-12,14-20H,4-5,13,21H2,1-3H3,(H,41,42)
InChIKeyOOUPKPVWYLBVLI-UHFFFAOYSA-N
MW568.68 g/mol
LogP8.49
Rot. Bonds8

About 2-[5-[[2-butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

2-[5-[[2-butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155539281) has the molecular formula C36H32N4O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-[5-[[2-butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[2-butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID155539281
Molecular FormulaC36H32N4O3
Molecular Weight568.68 g/mol
Exact Mass568.25
IUPAC Name2-[5-[[2-butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(-c3nc4c(C)cccc4o3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C36H32N4O3/c1-4-5-13-32-37-33-23(3)18-26(35-38-34-22(2)9-8-12-31(34)43-35)20-30(33)40(32)21-24-14-15-28-25(19-24)16-17-39(28)29-11-7-6-10-27(29)36(41)42/h6-12,14-20H,4-5,13,21H2,1-3H3,(H,41,42)
InChIKeyOOUPKPVWYLBVLI-UHFFFAOYSA-N
XLogP8.49
TPSA86.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[[2-butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155539281) is 2-[5-[[2-butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[[2-butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCCc1nc2c(C)cc(-c3nc4c(C)cccc4o3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[[2-butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is OOUPKPVWYLBVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O3/c1-4-5-13-32-37-33-23(3)18-26(35-38-34-22(2)9-8-12-31(34)43-35)20-30(33)40(32)21-24-14-15-28-25(19-24)16-17-39(28)29-11-7-6-10-27(29)36(41)42/h6-12,14-20H,4-5,13,21H2,1-3H3,(H,41,42).
What are the key properties of 2-[5-[[2-butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[5-[[2-butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 568.68 g/mol, XLogP of 8.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155539281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).