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

C34H30N4O3 — CID 155541212

IUPAC2-[5-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C34H30N4O3/c1-3-31-36-32-22(2)17-26(33(39)35-20-23-9-5-4-6-10-23)19-30(32)38(31)21-24-13-14-28-25(18-24)15-16-37(28)29-12-8-7-11-27(29)34(40)41/h4-19H,3,20-21H2,1-2H3,(H,35,39)(H,40,41)
InChIKeyVMZYPPRXUFUEFU-UHFFFAOYSA-N
MW542.64 g/mol
LogP6.53
Rot. Bonds8

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

2-[5-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155541212) has the molecular formula C34H30N4O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-[5-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID155541212
Molecular FormulaC34H30N4O3
Molecular Weight542.64 g/mol
Exact Mass542.23
IUPAC Name2-[5-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C34H30N4O3/c1-3-31-36-32-22(2)17-26(33(39)35-20-23-9-5-4-6-10-23)19-30(32)38(31)21-24-13-14-28-25(18-24)15-16-37(28)29-12-8-7-11-27(29)34(40)41/h4-19H,3,20-21H2,1-2H3,(H,35,39)(H,40,41)
InChIKeyVMZYPPRXUFUEFU-UHFFFAOYSA-N
XLogP6.53
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155541212) is 2-[5-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is VMZYPPRXUFUEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O3/c1-3-31-36-32-22(2)17-26(33(39)35-20-23-9-5-4-6-10-23)19-30(32)38(31)21-24-13-14-28-25(18-24)15-16-37(28)29-12-8-7-11-27(29)34(40)41/h4-19H,3,20-21H2,1-2H3,(H,35,39)(H,40,41).
What are the key properties of 2-[5-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[5-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 542.64 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155541212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).