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

C34H28N4O3 — CID 155550437

IUPAC2-[4-[[2-ethyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCc1nc2c(C)cc(-c3nc4cccc(C)c4o3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C34H28N4O3/c1-4-30-36-31-21(3)17-23(33-35-26-12-7-9-20(2)32(26)41-33)18-29(31)38(30)19-22-10-8-14-27-24(22)15-16-37(27)28-13-6-5-11-25(28)34(39)40/h5-18H,4,19H2,1-3H3,(H,39,40)
InChIKeyBIXUFOXNYSQVSS-UHFFFAOYSA-N
MW540.62 g/mol
LogP7.71
Rot. Bonds6

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

2-[4-[[2-ethyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155550437) has the molecular formula C34H28N4O3 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-[4-[[2-ethyl-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-ethyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID155550437
Molecular FormulaC34H28N4O3
Molecular Weight540.62 g/mol
Exact Mass540.22
IUPAC Name2-[4-[[2-ethyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCc1nc2c(C)cc(-c3nc4cccc(C)c4o3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C34H28N4O3/c1-4-30-36-31-21(3)17-23(33-35-26-12-7-9-20(2)32(26)41-33)18-29(31)38(30)19-22-10-8-14-27-24(22)15-16-37(27)28-13-6-5-11-25(28)34(39)40/h5-18H,4,19H2,1-3H3,(H,39,40)
InChIKeyBIXUFOXNYSQVSS-UHFFFAOYSA-N
XLogP7.71
TPSA86.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-ethyl-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-ethyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155550437) is 2-[4-[[2-ethyl-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-ethyl-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-ethyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCc1nc2c(C)cc(-c3nc4cccc(C)c4o3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[[2-ethyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is BIXUFOXNYSQVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O3/c1-4-30-36-31-21(3)17-23(33-35-26-12-7-9-20(2)32(26)41-33)18-29(31)38(30)19-22-10-8-14-27-24(22)15-16-37(27)28-13-6-5-11-25(28)34(39)40/h5-18H,4,19H2,1-3H3,(H,39,40).
What are the key properties of 2-[4-[[2-ethyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[4-[[2-ethyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 540.62 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-ethyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155550437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).