7-(5,6-difluoro-3-pyridinyl)-3,5-dimethylpyrido[4,3-b]indole

C18H13F2N3 — CID 167670044

IUPAC7-(5,6-difluoro-3-pyridinyl)-3,5-dimethylpyrido[4,3-b]indole
SMILESCc1cc2c(cn1)c1ccc(-c3cnc(F)c(F)c3)cc1n2C
InChIInChI=1S/C18H13F2N3/c1-10-5-16-14(9-21-10)13-4-3-11(7-17(13)23(16)2)12-6-15(19)18(20)22-8-12/h3-9H,1-2H3
InChIKeyAPJHNQYGECIFDK-UHFFFAOYSA-N
MW309.32 g/mol
LogP4.38
Rot. Bonds1

About 7-(5,6-difluoro-3-pyridinyl)-3,5-dimethylpyrido[4,3-b]indole

7-(5,6-difluoro-3-pyridinyl)-3,5-dimethylpyrido[4,3-b]indole (PubChem CID 167670044) has the molecular formula C18H13F2N3 and a molecular weight of 309.32 g/mol. Its IUPAC name is 7-(5,6-difluoro-3-pyridinyl)-3,5-dimethylpyrido[4,3-b]indole.

Molecular Properties

Compound Name7-(5,6-difluoro-3-pyridinyl)-3,5-dimethylpyrido[4,3-b]indole
PubChem CID167670044
Molecular FormulaC18H13F2N3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name7-(5,6-difluoro-3-pyridinyl)-3,5-dimethylpyrido[4,3-b]indole
SMILESCc1cc2c(cn1)c1ccc(-c3cnc(F)c(F)c3)cc1n2C
InChIInChI=1S/C18H13F2N3/c1-10-5-16-14(9-21-10)13-4-3-11(7-17(13)23(16)2)12-6-15(19)18(20)22-8-12/h3-9H,1-2H3
InChIKeyAPJHNQYGECIFDK-UHFFFAOYSA-N
XLogP4.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(5,6-difluoro-3-pyridinyl)-3,5-dimethylpyrido[4,3-b]indole?
The IUPAC name of 7-(5,6-difluoro-3-pyridinyl)-3,5-dimethylpyrido[4,3-b]indole (CID 167670044) is 7-(5,6-difluoro-3-pyridinyl)-3,5-dimethylpyrido[4,3-b]indole.
What is the SMILES notation for 7-(5,6-difluoro-3-pyridinyl)-3,5-dimethylpyrido[4,3-b]indole?
The canonical SMILES for 7-(5,6-difluoro-3-pyridinyl)-3,5-dimethylpyrido[4,3-b]indole is Cc1cc2c(cn1)c1ccc(-c3cnc(F)c(F)c3)cc1n2C.
What is the InChIKey of 7-(5,6-difluoro-3-pyridinyl)-3,5-dimethylpyrido[4,3-b]indole?
The InChIKey is APJHNQYGECIFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3/c1-10-5-16-14(9-21-10)13-4-3-11(7-17(13)23(16)2)12-6-15(19)18(20)22-8-12/h3-9H,1-2H3.
What are the key properties of 7-(5,6-difluoro-3-pyridinyl)-3,5-dimethylpyrido[4,3-b]indole?
7-(5,6-difluoro-3-pyridinyl)-3,5-dimethylpyrido[4,3-b]indole has a molecular weight of 309.32 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5,6-difluoro-3-pyridinyl)-3,5-dimethylpyrido[4,3-b]indole is sourced from PubChem (CID 167670044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).