4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid

C22H23N3O2S — CID 58803156

IUPAC4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid
SMILESCc1cccc2c1C(Cn1c(SCCCC(=O)O)nc3ccccc31)=NC2C
InChIInChI=1S/C22H23N3O2S/c1-14-7-5-8-16-15(2)23-18(21(14)16)13-25-19-10-4-3-9-17(19)24-22(25)28-12-6-11-20(26)27/h3-5,7-10,15H,6,11-13H2,1-2H3,(H,26,27)
InChIKeyCLQFSEJLQYOPTO-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.87
Rot. Bonds7

About 4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid

4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid (PubChem CID 58803156) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid
PubChem CID58803156
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid
SMILESCc1cccc2c1C(Cn1c(SCCCC(=O)O)nc3ccccc31)=NC2C
InChIInChI=1S/C22H23N3O2S/c1-14-7-5-8-16-15(2)23-18(21(14)16)13-25-19-10-4-3-9-17(19)24-22(25)28-12-6-11-20(26)27/h3-5,7-10,15H,6,11-13H2,1-2H3,(H,26,27)
InChIKeyCLQFSEJLQYOPTO-UHFFFAOYSA-N
XLogP4.87
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;ethyl 4-(1H-benzimidazol-2-ylsulfanyl)butanoate;3-ethyl-1,4-dimethylindole;ethyl 4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoate
CID 162093048
4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol
CID 68683957
4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid
CID 11523799
2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772433
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 7309454
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid
CID 42725662
4-[2-(3-methylphenyl)benzimidazol-1-yl]butanoic acid
CID 82149999
2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid
CID 69319311
3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2772727
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid?
The IUPAC name of 4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid (CID 58803156) is 4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid?
The canonical SMILES for 4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid is Cc1cccc2c1C(Cn1c(SCCCC(=O)O)nc3ccccc31)=NC2C.
What is the InChIKey of 4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid?
The InChIKey is CLQFSEJLQYOPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-14-7-5-8-16-15(2)23-18(21(14)16)13-25-19-10-4-3-9-17(19)24-22(25)28-12-6-11-20(26)27/h3-5,7-10,15H,6,11-13H2,1-2H3,(H,26,27).
What are the key properties of 4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid?
4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid has a molecular weight of 393.51 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 58803156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).