2-[4-[[2,4-dimethyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

C33H27N5O2 — CID 46927776

IUPAC2-[4-[[2,4-dimethyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCc1cc(-c2nc3ccccc3n2C)cc2c1nc(C)n2Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C33H27N5O2/c1-20-17-23(32-35-26-11-5-7-13-29(26)36(32)3)18-30-31(20)34-21(2)38(30)19-22-9-8-14-27-24(22)15-16-37(27)28-12-6-4-10-25(28)33(39)40/h4-18H,19H2,1-3H3,(H,39,40)
InChIKeyAJTGBHBZGOFQSK-UHFFFAOYSA-N
MW525.61 g/mol
LogP6.90
Rot. Bonds5

About 2-[4-[[2,4-dimethyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

2-[4-[[2,4-dimethyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 46927776) has the molecular formula C33H27N5O2 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[4-[[2,4-dimethyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,4-dimethyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID46927776
Molecular FormulaC33H27N5O2
Molecular Weight525.61 g/mol
Exact Mass525.22
IUPAC Name2-[4-[[2,4-dimethyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCc1cc(-c2nc3ccccc3n2C)cc2c1nc(C)n2Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C33H27N5O2/c1-20-17-23(32-35-26-11-5-7-13-29(26)36(32)3)18-30-31(20)34-21(2)38(30)19-22-9-8-14-27-24(22)15-16-37(27)28-12-6-4-10-25(28)33(39)40/h4-18H,19H2,1-3H3,(H,39,40)
InChIKeyAJTGBHBZGOFQSK-UHFFFAOYSA-N
XLogP6.90
TPSA77.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,4-dimethyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[2,4-dimethyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 46927776) is 2-[4-[[2,4-dimethyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,4-dimethyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[2,4-dimethyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is Cc1cc(-c2nc3ccccc3n2C)cc2c1nc(C)n2Cc1cccc2c1ccn2-c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[[2,4-dimethyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is AJTGBHBZGOFQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O2/c1-20-17-23(32-35-26-11-5-7-13-29(26)36(32)3)18-30-31(20)34-21(2)38(30)19-22-9-8-14-27-24(22)15-16-37(27)28-12-6-4-10-25(28)33(39)40/h4-18H,19H2,1-3H3,(H,39,40).
What are the key properties of 2-[4-[[2,4-dimethyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[4-[[2,4-dimethyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 525.61 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,4-dimethyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 46927776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).