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

C21H24ClN3O — CID 46935462

IUPAC1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropoxy)indazole
SMILESClc1ccc(Cn2nc(OCCCN3CCCC3)c3ccccc32)cc1
InChIInChI=1S/C21H24ClN3O/c22-18-10-8-17(9-11-18)16-25-20-7-2-1-6-19(20)21(23-25)26-15-5-14-24-12-3-4-13-24/h1-2,6-11H,3-5,12-16H2
InChIKeyDQMLBISRCRVCRD-UHFFFAOYSA-N
MW369.90 g/mol
LogP4.60
Rot. Bonds7

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

1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropoxy)indazole (PubChem CID 46935462) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropoxy)indazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropoxy)indazole
PubChem CID46935462
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropoxy)indazole
SMILESClc1ccc(Cn2nc(OCCCN3CCCC3)c3ccccc32)cc1
InChIInChI=1S/C21H24ClN3O/c22-18-10-8-17(9-11-18)16-25-20-7-2-1-6-19(20)21(23-25)26-15-5-14-24-12-3-4-13-24/h1-2,6-11H,3-5,12-16H2
InChIKeyDQMLBISRCRVCRD-UHFFFAOYSA-N
XLogP4.60
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropoxy)indazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropoxy)indazole (CID 46935462) is 1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropoxy)indazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropoxy)indazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropoxy)indazole is Clc1ccc(Cn2nc(OCCCN3CCCC3)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropoxy)indazole?
The InChIKey is DQMLBISRCRVCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O/c22-18-10-8-17(9-11-18)16-25-20-7-2-1-6-19(20)21(23-25)26-15-5-14-24-12-3-4-13-24/h1-2,6-11H,3-5,12-16H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropoxy)indazole?
1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropoxy)indazole has a molecular weight of 369.90 g/mol, XLogP of 4.60, 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-(3-pyrrolidin-1-ylpropoxy)indazole is sourced from PubChem (CID 46935462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).