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

C36H33N5O2 — CID 127053314

IUPAC2-[5-[[2-butyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C36H33N5O2/c1-4-5-14-33-38-34-23(2)19-26(35-37-28-11-7-9-13-31(28)39(35)3)21-32(34)41(33)22-24-15-16-29-25(20-24)17-18-40(29)30-12-8-6-10-27(30)36(42)43/h6-13,15-21H,4-5,14,22H2,1-3H3,(H,42,43)
InChIKeyKKUXVDVTITWHNG-UHFFFAOYSA-N
MW567.69 g/mol
LogP7.93
Rot. Bonds8

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

2-[5-[[2-butyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 127053314) has the molecular formula C36H33N5O2 and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-[5-[[2-butyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[2-butyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID127053314
Molecular FormulaC36H33N5O2
Molecular Weight567.69 g/mol
Exact Mass567.26
IUPAC Name2-[5-[[2-butyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C36H33N5O2/c1-4-5-14-33-38-34-23(2)19-26(35-37-28-11-7-9-13-31(28)39(35)3)21-32(34)41(33)22-24-15-16-29-25(20-24)17-18-40(29)30-12-8-6-10-27(30)36(42)43/h6-13,15-21H,4-5,14,22H2,1-3H3,(H,42,43)
InChIKeyKKUXVDVTITWHNG-UHFFFAOYSA-N
XLogP7.93
TPSA77.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 57.93
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-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[[2-butyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 127053314) is 2-[5-[[2-butyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-butyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[[2-butyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[[2-butyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is KKUXVDVTITWHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O2/c1-4-5-14-33-38-34-23(2)19-26(35-37-28-11-7-9-13-31(28)39(35)3)21-32(34)41(33)22-24-15-16-29-25(20-24)17-18-40(29)30-12-8-6-10-27(30)36(42)43/h6-13,15-21H,4-5,14,22H2,1-3H3,(H,42,43).
What are the key properties of 2-[5-[[2-butyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[5-[[2-butyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 567.69 g/mol, XLogP of 7.93, 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-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 127053314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).