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

C34H30N4O3 — CID 155539700

IUPAC2-[4-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C34H30N4O3/c1-3-31-36-32-22(2)18-25(33(39)35-20-23-10-5-4-6-11-23)19-30(32)38(31)21-24-12-9-15-28-26(24)16-17-37(28)29-14-8-7-13-27(29)34(40)41/h4-19H,3,20-21H2,1-2H3,(H,35,39)(H,40,41)
InChIKeyPFLRFTYLIVXMAB-UHFFFAOYSA-N
MW542.64 g/mol
LogP6.53
Rot. Bonds8

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

2-[4-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155539700) has the molecular formula C34H30N4O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-[4-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID155539700
Molecular FormulaC34H30N4O3
Molecular Weight542.64 g/mol
Exact Mass542.23
IUPAC Name2-[4-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C34H30N4O3/c1-3-31-36-32-22(2)18-25(33(39)35-20-23-10-5-4-6-11-23)19-30(32)38(31)21-24-12-9-15-28-26(24)16-17-37(28)29-14-8-7-13-27(29)34(40)41/h4-19H,3,20-21H2,1-2H3,(H,35,39)(H,40,41)
InChIKeyPFLRFTYLIVXMAB-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-[4-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155539700) is 2-[4-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is PFLRFTYLIVXMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O3/c1-3-31-36-32-22(2)18-25(33(39)35-20-23-10-5-4-6-11-23)19-30(32)38(31)21-24-12-9-15-28-26(24)16-17-37(28)29-14-8-7-13-27(29)34(40)41/h4-19H,3,20-21H2,1-2H3,(H,35,39)(H,40,41).
What are the key properties of 2-[4-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[4-[[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-[4-[[6-(benzylcarbamoyl)-2-ethyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155539700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).