methyl 4-[[(3-chloroindazol-1-yl)methyl-methylamino]methyl]benzoate

C18H18ClN3O2 — CID 75393525

IUPACmethyl 4-[[(3-chloroindazol-1-yl)methyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)Cn2nc(Cl)c3ccccc32)cc1
InChIInChI=1S/C18H18ClN3O2/c1-21(11-13-7-9-14(10-8-13)18(23)24-2)12-22-16-6-4-3-5-15(16)17(19)20-22/h3-10H,11-12H2,1-2H3
InChIKeyYQKYNTGODCAOCF-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.57
Rot. Bonds5

About methyl 4-[[(3-chloroindazol-1-yl)methyl-methylamino]methyl]benzoate

methyl 4-[[(3-chloroindazol-1-yl)methyl-methylamino]methyl]benzoate (PubChem CID 75393525) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is methyl 4-[[(3-chloroindazol-1-yl)methyl-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3-chloroindazol-1-yl)methyl-methylamino]methyl]benzoate
PubChem CID75393525
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Namemethyl 4-[[(3-chloroindazol-1-yl)methyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)Cn2nc(Cl)c3ccccc32)cc1
InChIInChI=1S/C18H18ClN3O2/c1-21(11-13-7-9-14(10-8-13)18(23)24-2)12-22-16-6-4-3-5-15(16)17(19)20-22/h3-10H,11-12H2,1-2H3
InChIKeyYQKYNTGODCAOCF-UHFFFAOYSA-N
XLogP3.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-chloroindazol-1-yl)methyl-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(3-chloroindazol-1-yl)methyl-methylamino]methyl]benzoate (CID 75393525) is methyl 4-[[(3-chloroindazol-1-yl)methyl-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3-chloroindazol-1-yl)methyl-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3-chloroindazol-1-yl)methyl-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)Cn2nc(Cl)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[[(3-chloroindazol-1-yl)methyl-methylamino]methyl]benzoate?
The InChIKey is YQKYNTGODCAOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-21(11-13-7-9-14(10-8-13)18(23)24-2)12-22-16-6-4-3-5-15(16)17(19)20-22/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 4-[[(3-chloroindazol-1-yl)methyl-methylamino]methyl]benzoate?
methyl 4-[[(3-chloroindazol-1-yl)methyl-methylamino]methyl]benzoate has a molecular weight of 343.81 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-chloroindazol-1-yl)methyl-methylamino]methyl]benzoate is sourced from PubChem (CID 75393525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).