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

C19H20ClN3O3 — CID 23582799

IUPAC3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid
SMILESCN(CCOc1ccc(-n2nc3ccccc3c2Cl)cc1)CCC(=O)O
InChIInChI=1S/C19H20ClN3O3/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)
InChIKeyNTPIQGCQFLJPKM-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.46
Rot. Bonds8

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

3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid (PubChem CID 23582799) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid
PubChem CID23582799
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid
SMILESCN(CCOc1ccc(-n2nc3ccccc3c2Cl)cc1)CCC(=O)O
InChIInChI=1S/C19H20ClN3O3/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)
InChIKeyNTPIQGCQFLJPKM-UHFFFAOYSA-N
XLogP3.46
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.46
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?
The IUPAC name of 3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid (CID 23582799) is 3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid is CN(CCOc1ccc(-n2nc3ccccc3c2Cl)cc1)CCC(=O)O.
What is the InChIKey of 3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid?
The InChIKey is NTPIQGCQFLJPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/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).
What are the key properties of 3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid?
3-[2-[4-(3-chloroindazol-2-yl)phenoxy]ethyl-methylamino]propanoic acid has a molecular weight of 373.84 g/mol, XLogP of 3.46, 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 is sourced from PubChem (CID 23582799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).