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

C25H29N3O4 — CID 59497629

IUPAC2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]-3-hydroxyhexanoic acid
SMILESCCCC(O)C(Cn1c(=O)n(Cc2cn(C)c3cccc(C)c23)c2ccccc21)C(=O)O
InChIInChI=1S/C25H29N3O4/c1-4-8-22(29)18(24(30)31)15-28-20-11-6-5-10-19(20)27(25(28)32)14-17-13-26(3)21-12-7-9-16(2)23(17)21/h5-7,9-13,18,22,29H,4,8,14-15H2,1-3H3,(H,30,31)
InChIKeyXDQHASQHYATYHC-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.51
Rot. Bonds8

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

2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]-3-hydroxyhexanoic acid (PubChem CID 59497629) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]-3-hydroxyhexanoic acid.

Molecular Properties

Compound Name2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]-3-hydroxyhexanoic acid
PubChem CID59497629
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]-3-hydroxyhexanoic acid
SMILESCCCC(O)C(Cn1c(=O)n(Cc2cn(C)c3cccc(C)c23)c2ccccc21)C(=O)O
InChIInChI=1S/C25H29N3O4/c1-4-8-22(29)18(24(30)31)15-28-20-11-6-5-10-19(20)27(25(28)32)14-17-13-26(3)21-12-7-9-16(2)23(17)21/h5-7,9-13,18,22,29H,4,8,14-15H2,1-3H3,(H,30,31)
InChIKeyXDQHASQHYATYHC-UHFFFAOYSA-N
XLogP3.51
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-3-hydroxyhexanoic acid?
The IUPAC name of 2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]-3-hydroxyhexanoic acid (CID 59497629) is 2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]-3-hydroxyhexanoic acid.
What is the SMILES notation for 2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]-3-hydroxyhexanoic acid?
The canonical SMILES for 2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]-3-hydroxyhexanoic acid is CCCC(O)C(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]-3-hydroxyhexanoic acid?
The InChIKey is XDQHASQHYATYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-4-8-22(29)18(24(30)31)15-28-20-11-6-5-10-19(20)27(25(28)32)14-17-13-26(3)21-12-7-9-16(2)23(17)21/h5-7,9-13,18,22,29H,4,8,14-15H2,1-3H3,(H,30,31).
What are the key properties of 2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]-3-hydroxyhexanoic acid?
2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]-3-hydroxyhexanoic acid has a molecular weight of 435.52 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-hydroxyhexanoic acid is sourced from PubChem (CID 59497629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).