4-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]butanoic acid

C20H22ClN3O3 — CID 23582801

IUPAC4-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)CCOc1ccc(-n2nc3ccccc3c2Cl)cc1
InChIInChI=1S/C20H22ClN3O3/c1-23(12-4-7-19(25)26)13-14-27-16-10-8-15(9-11-16)24-20(21)17-5-2-3-6-18(17)22-24/h2-3,5-6,8-11H,4,7,12-14H2,1H3,(H,25,26)
InChIKeyLHXXPUUMZHREGR-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.85
Rot. Bonds9

About 4-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]butanoic acid

4-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]butanoic acid (PubChem CID 23582801) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 4-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]butanoic acid
PubChem CID23582801
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name4-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)CCOc1ccc(-n2nc3ccccc3c2Cl)cc1
InChIInChI=1S/C20H22ClN3O3/c1-23(12-4-7-19(25)26)13-14-27-16-10-8-15(9-11-16)24-20(21)17-5-2-3-6-18(17)22-24/h2-3,5-6,8-11H,4,7,12-14H2,1H3,(H,25,26)
InChIKeyLHXXPUUMZHREGR-UHFFFAOYSA-N
XLogP3.85
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]butanoic acid?
The IUPAC name of 4-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]butanoic acid (CID 23582801) is 4-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]butanoic acid?
The canonical SMILES for 4-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]butanoic acid is CN(CCCC(=O)O)CCOc1ccc(-n2nc3ccccc3c2Cl)cc1.
What is the InChIKey of 4-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]butanoic acid?
The InChIKey is LHXXPUUMZHREGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-23(12-4-7-19(25)26)13-14-27-16-10-8-15(9-11-16)24-20(21)17-5-2-3-6-18(17)22-24/h2-3,5-6,8-11H,4,7,12-14H2,1H3,(H,25,26).
What are the key properties of 4-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]butanoic acid?
4-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]butanoic acid has a molecular weight of 387.87 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]butanoic acid is sourced from PubChem (CID 23582801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).