3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole

C23H28ClN3O — CID 67964835

IUPAC3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole
SMILESClc1ccc(Cn2nc(OCCCN3CCCCCC3)c3ccccc32)cc1
InChIInChI=1S/C23H28ClN3O/c24-20-12-10-19(11-13-20)18-27-22-9-4-3-8-21(22)23(25-27)28-17-7-16-26-14-5-1-2-6-15-26/h3-4,8-13H,1-2,5-7,14-18H2
InChIKeyKHHDCTCLRYDXLW-UHFFFAOYSA-N
MW397.95 g/mol
LogP5.38
Rot. Bonds7

About 3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole

3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole (PubChem CID 67964835) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole.

Molecular Properties

Compound Name3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole
PubChem CID67964835
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole
SMILESClc1ccc(Cn2nc(OCCCN3CCCCCC3)c3ccccc32)cc1
InChIInChI=1S/C23H28ClN3O/c24-20-12-10-19(11-13-20)18-27-22-9-4-3-8-21(22)23(25-27)28-17-7-16-26-14-5-1-2-6-15-26/h3-4,8-13H,1-2,5-7,14-18H2
InChIKeyKHHDCTCLRYDXLW-UHFFFAOYSA-N
XLogP5.38
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 55.38
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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Related Compounds

1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol
CID 77439773
1-[(4-chlorophenyl)methyl]-3-[(2R)-2-methyl-3-pyrrolidin-1-ylpropoxy]indazole
CID 67964912
1-[(4-chlorophenyl)methyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]indazole
CID 15254726
1-benzyl-5-methyl-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride
CID 162338049
ethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-2-carboxylate
CID 67964881
1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride
CID 162669687
1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride
CID 71371657
5-chloro-1-[(4-chlorophenyl)methyl]-3-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]indazole
CID 70852749
1-[(4-chlorophenyl)methyl]-3-(1-methylpiperidin-4-yl)oxyindazole
CID 67698618
1-[(4-chlorophenyl)methyl]-3-(1-methylazepan-4-yl)oxyindazole
CID 15254725
3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine
CID 12555
1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]-N-phenylindazol-5-amine
CID 77439779

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole?
The IUPAC name of 3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole (CID 67964835) is 3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole.
What is the SMILES notation for 3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole?
The canonical SMILES for 3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole is Clc1ccc(Cn2nc(OCCCN3CCCCCC3)c3ccccc32)cc1.
What is the InChIKey of 3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole?
The InChIKey is KHHDCTCLRYDXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O/c24-20-12-10-19(11-13-20)18-27-22-9-4-3-8-21(22)23(25-27)28-17-7-16-26-14-5-1-2-6-15-26/h3-4,8-13H,1-2,5-7,14-18H2.
What are the key properties of 3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole?
3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole has a molecular weight of 397.95 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole is sourced from PubChem (CID 67964835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).