methyl 1-[[1-(3-acetyloxypropyl)benzimidazol-2-yl]methyl]indazole-3-carboxylate

C22H22N4O4 — CID 23517168

IUPACmethyl 1-[[1-(3-acetyloxypropyl)benzimidazol-2-yl]methyl]indazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2nc3ccccc3n2CCCOC(C)=O)c2ccccc12
InChIInChI=1S/C22H22N4O4/c1-15(27)30-13-7-12-25-19-11-6-4-9-17(19)23-20(25)14-26-18-10-5-3-8-16(18)21(24-26)22(28)29-2/h3-6,8-11H,7,12-14H2,1-2H3
InChIKeyJNLMAMKBJXSRQB-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.17
Rot. Bonds7

About methyl 1-[[1-(3-acetyloxypropyl)benzimidazol-2-yl]methyl]indazole-3-carboxylate

methyl 1-[[1-(3-acetyloxypropyl)benzimidazol-2-yl]methyl]indazole-3-carboxylate (PubChem CID 23517168) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 1-[[1-(3-acetyloxypropyl)benzimidazol-2-yl]methyl]indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(3-acetyloxypropyl)benzimidazol-2-yl]methyl]indazole-3-carboxylate
PubChem CID23517168
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Namemethyl 1-[[1-(3-acetyloxypropyl)benzimidazol-2-yl]methyl]indazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2nc3ccccc3n2CCCOC(C)=O)c2ccccc12
InChIInChI=1S/C22H22N4O4/c1-15(27)30-13-7-12-25-19-11-6-4-9-17(19)23-20(25)14-26-18-10-5-3-8-16(18)21(24-26)22(28)29-2/h3-6,8-11H,7,12-14H2,1-2H3
InChIKeyJNLMAMKBJXSRQB-UHFFFAOYSA-N
XLogP3.17
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 4016417
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CID 118708353
CID 118708353
CID 154941987
CID 154941987
CID 76282962
CID 76282962
CID 122198674
CID 122198674
CID 126842584
CID 126842584
CID 122186187
CID 122186187
CID 122186188
CID 122186188
CID 122186189
CID 122186189

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(3-acetyloxypropyl)benzimidazol-2-yl]methyl]indazole-3-carboxylate?
The IUPAC name of methyl 1-[[1-(3-acetyloxypropyl)benzimidazol-2-yl]methyl]indazole-3-carboxylate (CID 23517168) is methyl 1-[[1-(3-acetyloxypropyl)benzimidazol-2-yl]methyl]indazole-3-carboxylate.
What is the SMILES notation for methyl 1-[[1-(3-acetyloxypropyl)benzimidazol-2-yl]methyl]indazole-3-carboxylate?
The canonical SMILES for methyl 1-[[1-(3-acetyloxypropyl)benzimidazol-2-yl]methyl]indazole-3-carboxylate is COC(=O)c1nn(Cc2nc3ccccc3n2CCCOC(C)=O)c2ccccc12.
What is the InChIKey of methyl 1-[[1-(3-acetyloxypropyl)benzimidazol-2-yl]methyl]indazole-3-carboxylate?
The InChIKey is JNLMAMKBJXSRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-15(27)30-13-7-12-25-19-11-6-4-9-17(19)23-20(25)14-26-18-10-5-3-8-16(18)21(24-26)22(28)29-2/h3-6,8-11H,7,12-14H2,1-2H3.
What are the key properties of methyl 1-[[1-(3-acetyloxypropyl)benzimidazol-2-yl]methyl]indazole-3-carboxylate?
methyl 1-[[1-(3-acetyloxypropyl)benzimidazol-2-yl]methyl]indazole-3-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(3-acetyloxypropyl)benzimidazol-2-yl]methyl]indazole-3-carboxylate is sourced from PubChem (CID 23517168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).