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

C22H24ClN3O3 — CID 58900126

IUPAC4-[(2R)-2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC[C@@H]1COc1ccc(-n2nc3ccccc3c2Cl)cc1
InChIInChI=1S/C22H24ClN3O3/c23-22-19-6-1-2-7-20(19)24-26(22)16-9-11-18(12-10-16)29-15-17-5-3-13-25(17)14-4-8-21(27)28/h1-2,6-7,9-12,17H,3-5,8,13-15H2,(H,27,28)/t17-/m1/s1
InChIKeyVAFMLQJRSMGJAZ-QGZVFWFLSA-N
MW413.91 g/mol
LogP4.39
Rot. Bonds8

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

4-[(2R)-2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 58900126) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 4-[(2R)-2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2R)-2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
PubChem CID58900126
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name4-[(2R)-2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC[C@@H]1COc1ccc(-n2nc3ccccc3c2Cl)cc1
InChIInChI=1S/C22H24ClN3O3/c23-22-19-6-1-2-7-20(19)24-26(22)16-9-11-18(12-10-16)29-15-17-5-3-13-25(17)14-4-8-21(27)28/h1-2,6-7,9-12,17H,3-5,8,13-15H2,(H,27,28)/t17-/m1/s1
InChIKeyVAFMLQJRSMGJAZ-QGZVFWFLSA-N
XLogP4.39
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2R)-2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid (CID 58900126) is 4-[(2R)-2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2R)-2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2R)-2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid is O=C(O)CCCN1CCC[C@@H]1COc1ccc(-n2nc3ccccc3c2Cl)cc1.
What is the InChIKey of 4-[(2R)-2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is VAFMLQJRSMGJAZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c23-22-19-6-1-2-7-20(19)24-26(22)16-9-11-18(12-10-16)29-15-17-5-3-13-25(17)14-4-8-21(27)28/h1-2,6-7,9-12,17H,3-5,8,13-15H2,(H,27,28)/t17-/m1/s1.
What are the key properties of 4-[(2R)-2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
4-[(2R)-2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 413.91 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 58900126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).