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

C71H81N9O6S3 — CID 162093048

IUPAC4-[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
SMILESCCOC(=O)CCCSc1nc2ccccc2[nH]1.CCOC(=O)CCCSc1nc2ccccc2n1CC1=NC(C)c2cccc(C)c21.CCc1cn(C)c2cccc(C)c12.Cc1cccc2c1C(Cn1c(SCCCC(=O)O)nc3ccccc31)=NC2C
InChIInChI=1S/C24H27N3O2S.C22H23N3O2S.C13H16N2O2S.C12H15N/c1-4-29-22(28)13-8-14-30-24-26-19-11-5-6-12-21(19)27(24)15-20-23-16(2)9-7-10-18(23)17(3)25-20;1-14-7-5-8-16-15(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;1-2-17-12(16)8-5-9-18-13-14-10-6-3-4-7-11(10)15-13;1-4-10-8-13(3)11-7-5-6-9(2)12(10)11/h5-7,9-12,17H,4,8,13-15H2,1-3H3;3-5,7-10,15H,6,11-13H2,1-2H3,(H,26,27);3-4,6-7H,2,5,8-9H2,1H3,(H,14,15);5-8H,4H2,1-3H3
InChIKeyZDWIXQKPBVXMTM-UHFFFAOYSA-N
MW1252.69 g/mol
LogP16.26
Rot. Bonds22

About 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

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 (PubChem CID 162093048) has the molecular formula C71H81N9O6S3 and a molecular weight of 1252.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID162093048
Molecular FormulaC71H81N9O6S3
Molecular Weight1252.69 g/mol
Exact Mass1251.55
IUPAC Name4-[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
SMILESCCOC(=O)CCCSc1nc2ccccc2[nH]1.CCOC(=O)CCCSc1nc2ccccc2n1CC1=NC(C)c2cccc(C)c21.CCc1cn(C)c2cccc(C)c12.Cc1cccc2c1C(Cn1c(SCCCC(=O)O)nc3ccccc31)=NC2C
InChIInChI=1S/C24H27N3O2S.C22H23N3O2S.C13H16N2O2S.C12H15N/c1-4-29-22(28)13-8-14-30-24-26-19-11-5-6-12-21(19)27(24)15-20-23-16(2)9-7-10-18(23)17(3)25-20;1-14-7-5-8-16-15(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;1-2-17-12(16)8-5-9-18-13-14-10-6-3-4-7-11(10)15-13;1-4-10-8-13(3)11-7-5-6-9(2)12(10)11/h5-7,9-12,17H,4,8,13-15H2,1-3H3;3-5,7-10,15H,6,11-13H2,1-2H3,(H,26,27);3-4,6-7H,2,5,8-9H2,1H3,(H,14,15);5-8H,4H2,1-3H3
InChIKeyZDWIXQKPBVXMTM-UHFFFAOYSA-N
XLogP16.26
TPSA183.87 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.69
LogP ≤ 516.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid
CID 58803156
4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol
CID 68683957
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate
CID 155778353
4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid
CID 11523799
2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69316806
ethyl 4-(2-phenylbenzimidazol-1-yl)butanoate
CID 155778333
ethyl 2-[2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate
CID 3635146
ethyl 4-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-benzylamino]butanoate
CID 19963000
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772433

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CCCSc1nc2ccccc2[nH]1.CCOC(=O)CCCSc1nc2ccccc2n1CC1=NC(C)c2cccc(C)c21.CCc1cn(C)c2cccc(C)c12.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;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?
The InChIKey is ZDWIXQKPBVXMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S.C22H23N3O2S.C13H16N2O2S.C12H15N/c1-4-29-22(28)13-8-14-30-24-26-19-11-5-6-12-21(19)27(24)15-20-23-16(2)9-7-10-18(23)17(3)25-20;1-14-7-5-8-16-15(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;1-2-17-12(16)8-5-9-18-13-14-10-6-3-4-7-11(10)15-13;1-4-10-8-13(3)11-7-5-6-9(2)12(10)11/h5-7,9-12,17H,4,8,13-15H2,1-3H3;3-5,7-10,15H,6,11-13H2,1-2H3,(H,26,27);3-4,6-7H,2,5,8-9H2,1H3,(H,14,15);5-8H,4H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1252.69 g/mol, XLogP of 16.26, 22 rotatable bonds, 2 hydrogen bond donors, and 16 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;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 is sourced from PubChem (CID 162093048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).