1-[(4-chlorophenyl)methyl]-3-[(2R)-2-methyl-3-pyrrolidin-1-ylpropoxy]indazole

C22H26ClN3O — CID 67964912

IUPAC1-[(4-chlorophenyl)methyl]-3-[(2R)-2-methyl-3-pyrrolidin-1-ylpropoxy]indazole
SMILESC[C@@H](COc1nn(Cc2ccc(Cl)cc2)c2ccccc12)CN1CCCC1
InChIInChI=1S/C22H26ClN3O/c1-17(14-25-12-4-5-13-25)16-27-22-20-6-2-3-7-21(20)26(24-22)15-18-8-10-19(23)11-9-18/h2-3,6-11,17H,4-5,12-16H2,1H3/t17-/m1/s1
InChIKeyXMLYJOPSIDFEFR-QGZVFWFLSA-N
MW383.92 g/mol
LogP4.85
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-[(2R)-2-methyl-3-pyrrolidin-1-ylpropoxy]indazole

1-[(4-chlorophenyl)methyl]-3-[(2R)-2-methyl-3-pyrrolidin-1-ylpropoxy]indazole (PubChem CID 67964912) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(2R)-2-methyl-3-pyrrolidin-1-ylpropoxy]indazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(2R)-2-methyl-3-pyrrolidin-1-ylpropoxy]indazole
PubChem CID67964912
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(2R)-2-methyl-3-pyrrolidin-1-ylpropoxy]indazole
SMILESC[C@@H](COc1nn(Cc2ccc(Cl)cc2)c2ccccc12)CN1CCCC1
InChIInChI=1S/C22H26ClN3O/c1-17(14-25-12-4-5-13-25)16-27-22-20-6-2-3-7-21(20)26(24-22)15-18-8-10-19(23)11-9-18/h2-3,6-11,17H,4-5,12-16H2,1H3/t17-/m1/s1
InChIKeyXMLYJOPSIDFEFR-QGZVFWFLSA-N
XLogP4.85
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2R)-2-methyl-3-pyrrolidin-1-ylpropoxy]indazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2R)-2-methyl-3-pyrrolidin-1-ylpropoxy]indazole (CID 67964912) is 1-[(4-chlorophenyl)methyl]-3-[(2R)-2-methyl-3-pyrrolidin-1-ylpropoxy]indazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(2R)-2-methyl-3-pyrrolidin-1-ylpropoxy]indazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(2R)-2-methyl-3-pyrrolidin-1-ylpropoxy]indazole is C[C@@H](COc1nn(Cc2ccc(Cl)cc2)c2ccccc12)CN1CCCC1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(2R)-2-methyl-3-pyrrolidin-1-ylpropoxy]indazole?
The InChIKey is XMLYJOPSIDFEFR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26ClN3O/c1-17(14-25-12-4-5-13-25)16-27-22-20-6-2-3-7-21(20)26(24-22)15-18-8-10-19(23)11-9-18/h2-3,6-11,17H,4-5,12-16H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(2R)-2-methyl-3-pyrrolidin-1-ylpropoxy]indazole?
1-[(4-chlorophenyl)methyl]-3-[(2R)-2-methyl-3-pyrrolidin-1-ylpropoxy]indazole has a molecular weight of 383.92 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(2R)-2-methyl-3-pyrrolidin-1-ylpropoxy]indazole is sourced from PubChem (CID 67964912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).