3-chloro-1-[(1-methylazepan-1-ium-1-yl)methyl]indazole

C15H21ClN3+ — CID 134111890

IUPAC3-chloro-1-[(1-methylazepan-1-ium-1-yl)methyl]indazole
SMILESC[N+]1(Cn2nc(Cl)c3ccccc32)CCCCCC1
InChIInChI=1S/C15H21ClN3/c1-19(10-6-2-3-7-11-19)12-18-14-9-5-4-8-13(14)15(16)17-18/h4-5,8-9H,2-3,6-7,10-12H2,1H3/q+1
InChIKeyWIOCEOOADWSUGX-UHFFFAOYSA-N
MW278.81 g/mol
LogP3.67
Rot. Bonds2

About 3-chloro-1-[(1-methylazepan-1-ium-1-yl)methyl]indazole

3-chloro-1-[(1-methylazepan-1-ium-1-yl)methyl]indazole (PubChem CID 134111890) has the molecular formula C15H21ClN3+ and a molecular weight of 278.81 g/mol. Its IUPAC name is 3-chloro-1-[(1-methylazepan-1-ium-1-yl)methyl]indazole.

Molecular Properties

Compound Name3-chloro-1-[(1-methylazepan-1-ium-1-yl)methyl]indazole
PubChem CID134111890
Molecular FormulaC15H21ClN3+
Molecular Weight278.81 g/mol
Exact Mass278.14
IUPAC Name3-chloro-1-[(1-methylazepan-1-ium-1-yl)methyl]indazole
SMILESC[N+]1(Cn2nc(Cl)c3ccccc32)CCCCCC1
InChIInChI=1S/C15H21ClN3/c1-19(10-6-2-3-7-11-19)12-18-14-9-5-4-8-13(14)15(16)17-18/h4-5,8-9H,2-3,6-7,10-12H2,1H3/q+1
InChIKeyWIOCEOOADWSUGX-UHFFFAOYSA-N
XLogP3.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.81
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(1-methylazepan-1-ium-1-yl)methyl]indazole?
The IUPAC name of 3-chloro-1-[(1-methylazepan-1-ium-1-yl)methyl]indazole (CID 134111890) is 3-chloro-1-[(1-methylazepan-1-ium-1-yl)methyl]indazole.
What is the SMILES notation for 3-chloro-1-[(1-methylazepan-1-ium-1-yl)methyl]indazole?
The canonical SMILES for 3-chloro-1-[(1-methylazepan-1-ium-1-yl)methyl]indazole is C[N+]1(Cn2nc(Cl)c3ccccc32)CCCCCC1.
What is the InChIKey of 3-chloro-1-[(1-methylazepan-1-ium-1-yl)methyl]indazole?
The InChIKey is WIOCEOOADWSUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN3/c1-19(10-6-2-3-7-11-19)12-18-14-9-5-4-8-13(14)15(16)17-18/h4-5,8-9H,2-3,6-7,10-12H2,1H3/q+1.
What are the key properties of 3-chloro-1-[(1-methylazepan-1-ium-1-yl)methyl]indazole?
3-chloro-1-[(1-methylazepan-1-ium-1-yl)methyl]indazole has a molecular weight of 278.81 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(1-methylazepan-1-ium-1-yl)methyl]indazole is sourced from PubChem (CID 134111890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).