ethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate

C26H29N3O3 — CID 139605892

IUPACethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate
SMILESCCCCc1ncc(CO)n1Cc1cccc2c1ccn2-c1ccccc1C(=O)OCC
InChIInChI=1S/C26H29N3O3/c1-3-5-13-25-27-16-20(18-30)29(25)17-19-9-8-12-23-21(19)14-15-28(23)24-11-7-6-10-22(24)26(31)32-4-2/h6-12,14-16,30H,3-5,13,17-18H2,1-2H3
InChIKeyBISKNSNYWMEEQC-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.89
Rot. Bonds9

About ethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate

ethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate (PubChem CID 139605892) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate
PubChem CID139605892
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Nameethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate
SMILESCCCCc1ncc(CO)n1Cc1cccc2c1ccn2-c1ccccc1C(=O)OCC
InChIInChI=1S/C26H29N3O3/c1-3-5-13-25-27-16-20(18-30)29(25)17-19-9-8-12-23-21(19)14-15-28(23)24-11-7-6-10-22(24)26(31)32-4-2/h6-12,14-16,30H,3-5,13,17-18H2,1-2H3
InChIKeyBISKNSNYWMEEQC-UHFFFAOYSA-N
XLogP4.89
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate with MolForge

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Related Compounds

ethyl 2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]imidazole-4-carboxylate
CID 11577472
ethyl 2-[(1-methyl-4-oxoquinazolin-2-yl)methyl]benzoate
CID 23826495
dilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate
CID 67882980
tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate
CID 10569476
7-butyl-9-(naphthalen-1-ylmethyl)carbazole-4-carboxamide
CID 174400032
ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
CID 67849152
ethyl 2-pyrrol-1-ylbenzoate
CID 12673310
ethyl 7-methyl-4,6-dioxopyrimido[1,2-c]quinazoline-3-carboxylate
CID 13060569
ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54257699
[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl (2R)-1-phenyl-2,3-dihydroindole-2-carboxylate
CID 174311411
2-[4-[(5-ethoxycarbonyl-2-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10572599
[5-bromo-2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]imidazol-4-yl]methylphosphonic acid
CID 19764505

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate?
The IUPAC name of ethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate (CID 139605892) is ethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate.
What is the SMILES notation for ethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate?
The canonical SMILES for ethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate is CCCCc1ncc(CO)n1Cc1cccc2c1ccn2-c1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate?
The InChIKey is BISKNSNYWMEEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-3-5-13-25-27-16-20(18-30)29(25)17-19-9-8-12-23-21(19)14-15-28(23)24-11-7-6-10-22(24)26(31)32-4-2/h6-12,14-16,30H,3-5,13,17-18H2,1-2H3.
What are the key properties of ethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate?
ethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate has a molecular weight of 431.54 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate is sourced from PubChem (CID 139605892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).