2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid

C25H29N3O3 — CID 59497436

IUPAC2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid
SMILESCCCCC(Cn1c(=O)n(Cc2cn(C)c3cccc(C)c23)c2ccccc21)C(=O)O
InChIInChI=1S/C25H29N3O3/c1-4-5-10-18(24(29)30)15-27-20-11-6-7-12-21(20)28(25(27)31)16-19-14-26(3)22-13-8-9-17(2)23(19)22/h6-9,11-14,18H,4-5,10,15-16H2,1-3H3,(H,29,30)
InChIKeyMGGQTKQZBKSTBO-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.54
Rot. Bonds8

About 2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid

2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid (PubChem CID 59497436) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid.

Molecular Properties

Compound Name2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid
PubChem CID59497436
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid
SMILESCCCCC(Cn1c(=O)n(Cc2cn(C)c3cccc(C)c23)c2ccccc21)C(=O)O
InChIInChI=1S/C25H29N3O3/c1-4-5-10-18(24(29)30)15-27-20-11-6-7-12-21(20)28(25(27)31)16-19-14-26(3)22-13-8-9-17(2)23(19)22/h6-9,11-14,18H,4-5,10,15-16H2,1-3H3,(H,29,30)
InChIKeyMGGQTKQZBKSTBO-UHFFFAOYSA-N
XLogP4.54
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid?
The IUPAC name of 2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid (CID 59497436) is 2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid.
What is the SMILES notation for 2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid?
The canonical SMILES for 2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid is CCCCC(Cn1c(=O)n(Cc2cn(C)c3cccc(C)c23)c2ccccc21)C(=O)O.
What is the InChIKey of 2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid?
The InChIKey is MGGQTKQZBKSTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-4-5-10-18(24(29)30)15-27-20-11-6-7-12-21(20)28(25(27)31)16-19-14-26(3)22-13-8-9-17(2)23(19)22/h6-9,11-14,18H,4-5,10,15-16H2,1-3H3,(H,29,30).
What are the key properties of 2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid?
2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid has a molecular weight of 419.53 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid is sourced from PubChem (CID 59497436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).