3-chloro-7-fluoro-1,9-dimethylpyrido[3,4-b]indole

C13H10ClFN2 — CID 115046380

IUPAC3-chloro-7-fluoro-1,9-dimethylpyrido[3,4-b]indole
SMILESCc1nc(Cl)cc2c3ccc(F)cc3n(C)c12
InChIInChI=1S/C13H10ClFN2/c1-7-13-10(6-12(14)16-7)9-4-3-8(15)5-11(9)17(13)2/h3-6H,1-2H3
InChIKeyGZIGMJAMGLMOTP-UHFFFAOYSA-N
MW248.69 g/mol
LogP3.83
Rot. Bonds

About 3-chloro-7-fluoro-1,9-dimethylpyrido[3,4-b]indole

3-chloro-7-fluoro-1,9-dimethylpyrido[3,4-b]indole (PubChem CID 115046380) has the molecular formula C13H10ClFN2 and a molecular weight of 248.69 g/mol. Its IUPAC name is 3-chloro-7-fluoro-1,9-dimethylpyrido[3,4-b]indole.

Molecular Properties

Compound Name3-chloro-7-fluoro-1,9-dimethylpyrido[3,4-b]indole
PubChem CID115046380
Molecular FormulaC13H10ClFN2
Molecular Weight248.69 g/mol
Exact Mass248.05
IUPAC Name3-chloro-7-fluoro-1,9-dimethylpyrido[3,4-b]indole
SMILESCc1nc(Cl)cc2c3ccc(F)cc3n(C)c12
InChIInChI=1S/C13H10ClFN2/c1-7-13-10(6-12(14)16-7)9-4-3-8(15)5-11(9)17(13)2/h3-6H,1-2H3
InChIKeyGZIGMJAMGLMOTP-UHFFFAOYSA-N
XLogP3.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-fluoro-1,9-dimethylpyrido[3,4-b]indole?
The IUPAC name of 3-chloro-7-fluoro-1,9-dimethylpyrido[3,4-b]indole (CID 115046380) is 3-chloro-7-fluoro-1,9-dimethylpyrido[3,4-b]indole.
What is the SMILES notation for 3-chloro-7-fluoro-1,9-dimethylpyrido[3,4-b]indole?
The canonical SMILES for 3-chloro-7-fluoro-1,9-dimethylpyrido[3,4-b]indole is Cc1nc(Cl)cc2c3ccc(F)cc3n(C)c12.
What is the InChIKey of 3-chloro-7-fluoro-1,9-dimethylpyrido[3,4-b]indole?
The InChIKey is GZIGMJAMGLMOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2/c1-7-13-10(6-12(14)16-7)9-4-3-8(15)5-11(9)17(13)2/h3-6H,1-2H3.
What are the key properties of 3-chloro-7-fluoro-1,9-dimethylpyrido[3,4-b]indole?
3-chloro-7-fluoro-1,9-dimethylpyrido[3,4-b]indole has a molecular weight of 248.69 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-fluoro-1,9-dimethylpyrido[3,4-b]indole is sourced from PubChem (CID 115046380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).