ethyl 1-[3-(hydroxymethyl)phenyl]benzimidazole-5-carboxylate;ethyl 1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole-5-carboxylate;5-(methoxymethyl)-1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole;[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanol;pyridin-2-ylmethyl methanesulfonate

C90H86N12O13S — CID 159874922

IUPACethyl 1-[3-(hydroxymethyl)phenyl]benzimidazole-5-carboxylate;ethyl 1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole-5-carboxylate;5-(methoxymethyl)-1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole;[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanol;pyridin-2-ylmethyl methanesulfonate
SMILESCCOC(=O)c1ccc2c(c1)ncn2-c1cccc(CO)c1.CCOC(=O)c1ccc2c(c1)ncn2-c1cccc(COCc2ccccn2)c1.COCc1ccc2c(c1)ncn2-c1cccc(COCc2ccccn2)c1.CS(=O)(=O)OCc1ccccn1.OCc1ccc2c(c1)ncn2-c1cccc(COCc2ccccn2)c1
InChIInChI=1S/C23H21N3O3.C22H21N3O2.C21H19N3O2.C17H16N2O3.C7H9NO3S/c1-2-29-23(27)18-9-10-22-21(13-18)25-16-26(22)20-8-5-6-17(12-20)14-28-15-19-7-3-4-11-24-19;1-26-13-18-8-9-22-21(12-18)24-16-25(22)20-7-4-5-17(11-20)14-27-15-19-6-2-3-10-23-19;25-12-16-7-8-21-20(11-16)23-15-24(21)19-6-3-4-17(10-19)13-26-14-18-5-1-2-9-22-18;1-2-22-17(21)13-6-7-16-15(9-13)18-11-19(16)14-5-3-4-12(8-14)10-20;1-12(9,10)11-6-7-4-2-3-5-8-7/h3-13,16H,2,14-15H2,1H3;2-12,16H,13-15H2,1H3;1-11,15,25H,12-14H2;3-9,11,20H,2,10H2,1H3;2-5H,6H2,1H3
InChIKeyNSTXSLXCTNETHA-UHFFFAOYSA-N
MW1575.82 g/mol
LogP15.48
Rot. Bonds27

About ethyl 1-[3-(hydroxymethyl)phenyl]benzimidazole-5-carboxylate;ethyl 1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole-5-carboxylate;5-(methoxymethyl)-1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole;[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanol;pyridin-2-ylmethyl methanesulfonate

ethyl 1-[3-(hydroxymethyl)phenyl]benzimidazole-5-carboxylate;ethyl 1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole-5-carboxylate;5-(methoxymethyl)-1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole;[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanol;pyridin-2-ylmethyl methanesulfonate (PubChem CID 159874922) has the molecular formula C90H86N12O13S and a molecular weight of 1575.82 g/mol. Its IUPAC name is ethyl 1-[3-(hydroxymethyl)phenyl]benzimidazole-5-carboxylate;ethyl 1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole-5-carboxylate;5-(methoxymethyl)-1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole;[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanol;pyridin-2-ylmethyl methanesulfonate.

Molecular Properties

Compound Nameethyl 1-[3-(hydroxymethyl)phenyl]benzimidazole-5-carboxylate;ethyl 1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole-5-carboxylate;5-(methoxymethyl)-1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole;[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanol;pyridin-2-ylmethyl methanesulfonate
PubChem CID159874922
Molecular FormulaC90H86N12O13S
Molecular Weight1575.82 g/mol
Exact Mass1574.62
IUPAC Nameethyl 1-[3-(hydroxymethyl)phenyl]benzimidazole-5-carboxylate;ethyl 1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole-5-carboxylate;5-(methoxymethyl)-1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole;[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanol;pyridin-2-ylmethyl methanesulfonate
SMILESCCOC(=O)c1ccc2c(c1)ncn2-c1cccc(CO)c1.CCOC(=O)c1ccc2c(c1)ncn2-c1cccc(COCc2ccccn2)c1.COCc1ccc2c(c1)ncn2-c1cccc(COCc2ccccn2)c1.CS(=O)(=O)OCc1ccccn1.OCc1ccc2c(c1)ncn2-c1cccc(COCc2ccccn2)c1
InChIInChI=1S/C23H21N3O3.C22H21N3O2.C21H19N3O2.C17H16N2O3.C7H9NO3S/c1-2-29-23(27)18-9-10-22-21(13-18)25-16-26(22)20-8-5-6-17(12-20)14-28-15-19-7-3-4-11-24-19;1-26-13-18-8-9-22-21(12-18)24-16-25(22)20-7-4-5-17(11-20)14-27-15-19-6-2-3-10-23-19;25-12-16-7-8-21-20(11-16)23-15-24(21)19-6-3-4-17(10-19)13-26-14-18-5-1-2-9-22-18;1-2-22-17(21)13-6-7-16-15(9-13)18-11-19(16)14-5-3-4-12(8-14)10-20;1-12(9,10)11-6-7-4-2-3-5-8-7/h3-13,16H,2,14-15H2,1H3;2-12,16H,13-15H2,1H3;1-11,15,25H,12-14H2;3-9,11,20H,2,10H2,1H3;2-5H,6H2,1H3
InChIKeyNSTXSLXCTNETHA-UHFFFAOYSA-N
XLogP15.48
TPSA296.19 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001575.82
LogP ≤ 515.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 1-[3-(hydroxymethyl)phenyl]benzimidazole-5-carboxylate;ethyl 1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole-5-carboxylate;5-(methoxymethyl)-1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole;[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanol;pyridin-2-ylmethyl methanesulfonate with MolForge

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Related Compounds

1-(4,4-Difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
CID 158313306
2-[[2,5-Difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
CID 170322967
Ethyl 1-[2-(morpholin-4-yl)ethyl]-2-[4-(morpholin-4-yl)phenyl]-1H-1,3-benzimidazole-5-carboxylate
CID 139081444
Ethyl 2-[4-(morpholin-4-yl)phenyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-1,3-benzimidazole-5-carboxylate monohydrate
CID 139084608
methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 139176016
9-Morpholin-4-yl-18-pyrrolidin-1-yl-10,17-diaza-8,19-diazoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2,4,6,8,11(16),12,14,18,20,22-undecaene-13-carboxylic acid diperchlorate
CID 21838773
Methyl 18-morpholin-4-yl-9-pyrrolidin-1-yl-10,17-diaza-8,19-diazoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2,4,6,8,11(16),12,14,18,20,22-undecaene-13-carboxylate diperchlorate
CID 21838775
18-Morpholin-4-yl-9-pyrrolidin-1-yl-10,17-diaza-8,19-diazoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2,4,6,8,11(16),12,14,18,20,22-undecaene-13-carboxylic acid diperchlorate
CID 21838793
9-Morpholin-4-yl-18-pyrrolidin-1-yl-10,17-diaza-8,19-diazoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2,4,6,8,11(16),12,14,18,20,22-undecaene-13,14-dicarboxylic acid diperchlorate
CID 21838802
Ethyl 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-phenylbenzimidazole-5-carboxylate;ethyl 7-[3-(morpholin-4-ylmethyl)phenyl]-1-phenylbenzimidazole-5-carboxylate
CID 67487207
1-Cyclohexyl-5-methyl-2-pyridin-2-ylbenzimidazole;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
CID 91271098
2-(Hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carboxylic acid
CID 157068357

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(hydroxymethyl)phenyl]benzimidazole-5-carboxylate;ethyl 1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole-5-carboxylate;5-(methoxymethyl)-1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole;[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanol;pyridin-2-ylmethyl methanesulfonate?
The IUPAC name of ethyl 1-[3-(hydroxymethyl)phenyl]benzimidazole-5-carboxylate;ethyl 1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole-5-carboxylate;5-(methoxymethyl)-1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole;[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanol;pyridin-2-ylmethyl methanesulfonate (CID 159874922) is ethyl 1-[3-(hydroxymethyl)phenyl]benzimidazole-5-carboxylate;ethyl 1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole-5-carboxylate;5-(methoxymethyl)-1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole;[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanol;pyridin-2-ylmethyl methanesulfonate.
What is the SMILES notation for ethyl 1-[3-(hydroxymethyl)phenyl]benzimidazole-5-carboxylate;ethyl 1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole-5-carboxylate;5-(methoxymethyl)-1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole;[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanol;pyridin-2-ylmethyl methanesulfonate?
The canonical SMILES for ethyl 1-[3-(hydroxymethyl)phenyl]benzimidazole-5-carboxylate;ethyl 1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole-5-carboxylate;5-(methoxymethyl)-1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole;[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanol;pyridin-2-ylmethyl methanesulfonate is CCOC(=O)c1ccc2c(c1)ncn2-c1cccc(CO)c1.CCOC(=O)c1ccc2c(c1)ncn2-c1cccc(COCc2ccccn2)c1.COCc1ccc2c(c1)ncn2-c1cccc(COCc2ccccn2)c1.CS(=O)(=O)OCc1ccccn1.OCc1ccc2c(c1)ncn2-c1cccc(COCc2ccccn2)c1.
What is the InChIKey of ethyl 1-[3-(hydroxymethyl)phenyl]benzimidazole-5-carboxylate;ethyl 1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole-5-carboxylate;5-(methoxymethyl)-1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole;[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanol;pyridin-2-ylmethyl methanesulfonate?
The InChIKey is NSTXSLXCTNETHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3.C22H21N3O2.C21H19N3O2.C17H16N2O3.C7H9NO3S/c1-2-29-23(27)18-9-10-22-21(13-18)25-16-26(22)20-8-5-6-17(12-20)14-28-15-19-7-3-4-11-24-19;1-26-13-18-8-9-22-21(12-18)24-16-25(22)20-7-4-5-17(11-20)14-27-15-19-6-2-3-10-23-19;25-12-16-7-8-21-20(11-16)23-15-24(21)19-6-3-4-17(10-19)13-26-14-18-5-1-2-9-22-18;1-2-22-17(21)13-6-7-16-15(9-13)18-11-19(16)14-5-3-4-12(8-14)10-20;1-12(9,10)11-6-7-4-2-3-5-8-7/h3-13,16H,2,14-15H2,1H3;2-12,16H,13-15H2,1H3;1-11,15,25H,12-14H2;3-9,11,20H,2,10H2,1H3;2-5H,6H2,1H3.
What are the key properties of ethyl 1-[3-(hydroxymethyl)phenyl]benzimidazole-5-carboxylate;ethyl 1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole-5-carboxylate;5-(methoxymethyl)-1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole;[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanol;pyridin-2-ylmethyl methanesulfonate?
ethyl 1-[3-(hydroxymethyl)phenyl]benzimidazole-5-carboxylate;ethyl 1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole-5-carboxylate;5-(methoxymethyl)-1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole;[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanol;pyridin-2-ylmethyl methanesulfonate has a molecular weight of 1575.82 g/mol, XLogP of 15.48, 27 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(hydroxymethyl)phenyl]benzimidazole-5-carboxylate;ethyl 1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole-5-carboxylate;5-(methoxymethyl)-1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazole;[1-[3-(pyridin-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanol;pyridin-2-ylmethyl methanesulfonate is sourced from PubChem (CID 159874922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).