3-[2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid

C21H22ClN3O3 — CID 68705778

IUPAC3-[2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC1COc1ccc(-n2nc3ccccc3c2Cl)cc1
InChIInChI=1S/C21H22ClN3O3/c22-21-18-5-1-2-6-19(18)23-25(21)15-7-9-17(10-8-15)28-14-16-4-3-12-24(16)13-11-20(26)27/h1-2,5-10,16H,3-4,11-14H2,(H,26,27)
InChIKeyQYBHTMMIIDSWRQ-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.00
Rot. Bonds7

About 3-[2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid

3-[2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 68705778) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-[2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID68705778
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name3-[2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC1COc1ccc(-n2nc3ccccc3c2Cl)cc1
InChIInChI=1S/C21H22ClN3O3/c22-21-18-5-1-2-6-19(18)23-25(21)15-7-9-17(10-8-15)28-14-16-4-3-12-24(16)13-11-20(26)27/h1-2,5-10,16H,3-4,11-14H2,(H,26,27)
InChIKeyQYBHTMMIIDSWRQ-UHFFFAOYSA-N
XLogP4.00
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid with MolForge

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Related Compounds

4-[(2R)-2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 58900126
3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid
CID 68998465
4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
CID 42641719
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 44818987
2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid
CID 68998811
4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 59752876
methyl 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]propanoate
CID 69048046
4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 143435339
sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 162316515
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid
CID 71738348
4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 59752996
methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate
CID 68999256

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid (CID 68705778) is 3-[2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid is O=C(O)CCN1CCCC1COc1ccc(-n2nc3ccccc3c2Cl)cc1.
What is the InChIKey of 3-[2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is QYBHTMMIIDSWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-21-18-5-1-2-6-19(18)23-25(21)15-7-9-17(10-8-15)28-14-16-4-3-12-24(16)13-11-20(26)27/h1-2,5-10,16H,3-4,11-14H2,(H,26,27).
What are the key properties of 3-[2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid?
3-[2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 399.88 g/mol, XLogP of 4.00, 7 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]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 68705778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).