3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid;hydrochloride

C19H21Cl2N3O3 — CID 23582798

IUPAC3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid;hydrochloride
SMILESCN(CCOc1ccc(-n2nc3ccccc3c2Cl)cc1)CCC(=O)O.Cl
InChIInChI=1S/C19H20ClN3O3.ClH/c1-22(11-10-18(24)25)12-13-26-15-8-6-14(7-9-15)23-19(20)16-4-2-3-5-17(16)21-23;/h2-9H,10-13H2,1H3,(H,24,25);1H
InChIKeyQTIYMDJRNQLCDF-UHFFFAOYSA-N
MW410.30 g/mol
LogP3.89
Rot. Bonds8

About 3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid;hydrochloride

3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid;hydrochloride (PubChem CID 23582798) has the molecular formula C19H21Cl2N3O3 and a molecular weight of 410.30 g/mol. Its IUPAC name is 3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid;hydrochloride
PubChem CID23582798
Molecular FormulaC19H21Cl2N3O3
Molecular Weight410.30 g/mol
Exact Mass409.10
IUPAC Name3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid;hydrochloride
SMILESCN(CCOc1ccc(-n2nc3ccccc3c2Cl)cc1)CCC(=O)O.Cl
InChIInChI=1S/C19H20ClN3O3.ClH/c1-22(11-10-18(24)25)12-13-26-15-8-6-14(7-9-15)23-19(20)16-4-2-3-5-17(16)21-23;/h2-9H,10-13H2,1H3,(H,24,25);1H
InChIKeyQTIYMDJRNQLCDF-UHFFFAOYSA-N
XLogP3.89
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid;hydrochloride (CID 23582798) is 3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid;hydrochloride is CN(CCOc1ccc(-n2nc3ccccc3c2Cl)cc1)CCC(=O)O.Cl.
What is the InChIKey of 3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid;hydrochloride?
The InChIKey is QTIYMDJRNQLCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3.ClH/c1-22(11-10-18(24)25)12-13-26-15-8-6-14(7-9-15)23-19(20)16-4-2-3-5-17(16)21-23;/h2-9H,10-13H2,1H3,(H,24,25);1H.
What are the key properties of 3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid;hydrochloride?
3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid;hydrochloride has a molecular weight of 410.30 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 23582798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).