3-[7-bromo-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanoic acid

C24H26BrN3O3 — CID 67361779

IUPAC3-[7-bromo-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(C(C)c2c[nH]c3cccc(C)c23)c2cccc(Br)c21
InChIInChI=1S/C24H26BrN3O3/c1-4-7-16(12-21(29)30)28-23-18(25)9-6-11-20(23)27(24(28)31)15(3)17-13-26-19-10-5-8-14(2)22(17)19/h5-6,8-11,13,15-16,26H,4,7,12H2,1-3H3,(H,29,30)
InChIKeyBRPRVLDVZYLKBQ-UHFFFAOYSA-N
MW484.39 g/mol
LogP5.78
Rot. Bonds7

About 3-[7-bromo-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanoic acid

3-[7-bromo-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanoic acid (PubChem CID 67361779) has the molecular formula C24H26BrN3O3 and a molecular weight of 484.39 g/mol. Its IUPAC name is 3-[7-bromo-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name3-[7-bromo-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanoic acid
PubChem CID67361779
Molecular FormulaC24H26BrN3O3
Molecular Weight484.39 g/mol
Exact Mass483.12
IUPAC Name3-[7-bromo-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(C(C)c2c[nH]c3cccc(C)c23)c2cccc(Br)c21
InChIInChI=1S/C24H26BrN3O3/c1-4-7-16(12-21(29)30)28-23-18(25)9-6-11-20(23)27(24(28)31)15(3)17-13-26-19-10-5-8-14(2)22(17)19/h5-6,8-11,13,15-16,26H,4,7,12H2,1-3H3,(H,29,30)
InChIKeyBRPRVLDVZYLKBQ-UHFFFAOYSA-N
XLogP5.78
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[7-bromo-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The IUPAC name of 3-[7-bromo-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanoic acid (CID 67361779) is 3-[7-bromo-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanoic acid.
What is the SMILES notation for 3-[7-bromo-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The canonical SMILES for 3-[7-bromo-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanoic acid is CCCC(CC(=O)O)n1c(=O)n(C(C)c2c[nH]c3cccc(C)c23)c2cccc(Br)c21.
What is the InChIKey of 3-[7-bromo-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The InChIKey is BRPRVLDVZYLKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O3/c1-4-7-16(12-21(29)30)28-23-18(25)9-6-11-20(23)27(24(28)31)15(3)17-13-26-19-10-5-8-14(2)22(17)19/h5-6,8-11,13,15-16,26H,4,7,12H2,1-3H3,(H,29,30).
What are the key properties of 3-[7-bromo-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
3-[7-bromo-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanoic acid has a molecular weight of 484.39 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-bromo-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]hexanoic acid is sourced from PubChem (CID 67361779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).