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

C36H32N4O3 — CID 155535137

IUPAC2-[4-[[2-butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(-c3nc4cccc(C)c4o3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C36H32N4O3/c1-4-5-16-32-38-33-23(3)19-25(35-37-28-13-8-10-22(2)34(28)43-35)20-31(33)40(32)21-24-11-9-15-29-26(24)17-18-39(29)30-14-7-6-12-27(30)36(41)42/h6-15,17-20H,4-5,16,21H2,1-3H3,(H,41,42)
InChIKeyYCKIQIJMKCCDAW-UHFFFAOYSA-N
MW568.68 g/mol
LogP8.49
Rot. Bonds8

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

2-[4-[[2-butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155535137) has the molecular formula C36H32N4O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID155535137
Molecular FormulaC36H32N4O3
Molecular Weight568.68 g/mol
Exact Mass568.25
IUPAC Name2-[4-[[2-butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(-c3nc4cccc(C)c4o3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C36H32N4O3/c1-4-5-16-32-38-33-23(3)19-25(35-37-28-13-8-10-22(2)34(28)43-35)20-31(33)40(32)21-24-11-9-15-29-26(24)17-18-39(29)30-14-7-6-12-27(30)36(41)42/h6-15,17-20H,4-5,16,21H2,1-3H3,(H,41,42)
InChIKeyYCKIQIJMKCCDAW-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-[4-[[2-butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155535137) is 2-[4-[[2-butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCCc1nc2c(C)cc(-c3nc4cccc(C)c4o3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[[2-butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is YCKIQIJMKCCDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O3/c1-4-5-16-32-38-33-23(3)19-25(35-37-28-13-8-10-22(2)34(28)43-35)20-31(33)40(32)21-24-11-9-15-29-26(24)17-18-39(29)30-14-7-6-12-27(30)36(41)42/h6-15,17-20H,4-5,16,21H2,1-3H3,(H,41,42).
What are the key properties of 2-[4-[[2-butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[4-[[2-butyl-4-methyl-6-(7-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-[4-[[2-butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155535137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).