ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate

C26H27N7O3 — CID 54244716

IUPACethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(-n4c(-c5nn[nH]n5)cc(C)c4C)cc3)c12
InChIInChI=1S/C26H27N7O3/c1-5-35-25(34)20-8-7-9-21-23(20)32(26(27-21)36-6-2)15-18-10-12-19(13-11-18)33-17(4)16(3)14-22(33)24-28-30-31-29-24/h7-14H,5-6,15H2,1-4H3,(H,28,29,30,31)
InChIKeyQSLDYHZMDZRZLN-UHFFFAOYSA-N
MW485.55 g/mol
LogP4.25
Rot. Bonds8

About ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate

ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate (PubChem CID 54244716) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
PubChem CID54244716
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Nameethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(-n4c(-c5nn[nH]n5)cc(C)c4C)cc3)c12
InChIInChI=1S/C26H27N7O3/c1-5-35-25(34)20-8-7-9-21-23(20)32(26(27-21)36-6-2)15-18-10-12-19(13-11-18)33-17(4)16(3)14-22(33)24-28-30-31-29-24/h7-14H,5-6,15H2,1-4H3,(H,28,29,30,31)
InChIKeyQSLDYHZMDZRZLN-UHFFFAOYSA-N
XLogP4.25
TPSA112.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-ethoxy-3-[[4-[4-ethyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate
CID 54090017
2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 54416253
propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962911
prop-2-enyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 69409519
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
[4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 11307973
ethyl 2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654719
[4-(nitrosoperoxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 58769090
2-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15225138
benzyl 2-amino-3-methylbutanoate;2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 71502731
1-propan-2-yloxycarbonyloxyethyl 2-ethoxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole-4-carboxylate
CID 22596774
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?
The IUPAC name of ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate (CID 54244716) is ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate is CCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(-n4c(-c5nn[nH]n5)cc(C)c4C)cc3)c12.
What is the InChIKey of ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?
The InChIKey is QSLDYHZMDZRZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-5-35-25(34)20-8-7-9-21-23(20)32(26(27-21)36-6-2)15-18-10-12-19(13-11-18)33-17(4)16(3)14-22(33)24-28-30-31-29-24/h7-14H,5-6,15H2,1-4H3,(H,28,29,30,31).
What are the key properties of ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?
ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate has a molecular weight of 485.55 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate is sourced from PubChem (CID 54244716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).