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

C34H29N5O2 — CID 127053312

IUPAC2-[5-[[2-ethyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C34H29N5O2/c1-4-31-36-32-21(2)17-24(33-35-26-10-6-8-12-29(26)37(33)3)19-30(32)39(31)20-22-13-14-27-23(18-22)15-16-38(27)28-11-7-5-9-25(28)34(40)41/h5-19H,4,20H2,1-3H3,(H,40,41)
InChIKeyUAVOKMHTAUAJJS-UHFFFAOYSA-N
MW539.64 g/mol
LogP7.15
Rot. Bonds6

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

2-[5-[[2-ethyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 127053312) has the molecular formula C34H29N5O2 and a molecular weight of 539.64 g/mol. Its IUPAC name is 2-[5-[[2-ethyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[2-ethyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID127053312
Molecular FormulaC34H29N5O2
Molecular Weight539.64 g/mol
Exact Mass539.23
IUPAC Name2-[5-[[2-ethyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C34H29N5O2/c1-4-31-36-32-21(2)17-24(33-35-26-10-6-8-12-29(26)37(33)3)19-30(32)39(31)20-22-13-14-27-23(18-22)15-16-38(27)28-11-7-5-9-25(28)34(40)41/h5-19H,4,20H2,1-3H3,(H,40,41)
InChIKeyUAVOKMHTAUAJJS-UHFFFAOYSA-N
XLogP7.15
TPSA77.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-ethyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[[2-ethyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 127053312) is 2-[5-[[2-ethyl-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-ethyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[[2-ethyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[[2-ethyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is UAVOKMHTAUAJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O2/c1-4-31-36-32-21(2)17-24(33-35-26-10-6-8-12-29(26)37(33)3)19-30(32)39(31)20-22-13-14-27-23(18-22)15-16-38(27)28-11-7-5-9-25(28)34(40)41/h5-19H,4,20H2,1-3H3,(H,40,41).
What are the key properties of 2-[5-[[2-ethyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[5-[[2-ethyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 539.64 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-ethyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 127053312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).