3-[3-[[3-(2-fluoro-3-pyridinyl)-2-pyridinyl]oxy]propyl]-9-methylpyrido[2,3-b]indole

C25H21FN4O — CID 90656269

IUPAC3-[3-[[3-(2-fluoro-3-pyridinyl)-2-pyridinyl]oxy]propyl]-9-methylpyrido[2,3-b]indole
SMILESCn1c2ccccc2c2cc(CCCOc3ncccc3-c3cccnc3F)cnc21
InChIInChI=1S/C25H21FN4O/c1-30-22-11-3-2-8-18(22)21-15-17(16-29-24(21)30)7-6-14-31-25-20(10-5-13-28-25)19-9-4-12-27-23(19)26/h2-5,8-13,15-16H,6-7,14H2,1H3
InChIKeyDQQCCJWBUXBZQY-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.33
Rot. Bonds6

About 3-[3-[[3-(2-fluoro-3-pyridinyl)-2-pyridinyl]oxy]propyl]-9-methylpyrido[2,3-b]indole

3-[3-[[3-(2-fluoro-3-pyridinyl)-2-pyridinyl]oxy]propyl]-9-methylpyrido[2,3-b]indole (PubChem CID 90656269) has the molecular formula C25H21FN4O and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-[3-[[3-(2-fluoro-3-pyridinyl)-2-pyridinyl]oxy]propyl]-9-methylpyrido[2,3-b]indole.

Molecular Properties

Compound Name3-[3-[[3-(2-fluoro-3-pyridinyl)-2-pyridinyl]oxy]propyl]-9-methylpyrido[2,3-b]indole
PubChem CID90656269
Molecular FormulaC25H21FN4O
Molecular Weight412.47 g/mol
Exact Mass412.17
IUPAC Name3-[3-[[3-(2-fluoro-3-pyridinyl)-2-pyridinyl]oxy]propyl]-9-methylpyrido[2,3-b]indole
SMILESCn1c2ccccc2c2cc(CCCOc3ncccc3-c3cccnc3F)cnc21
InChIInChI=1S/C25H21FN4O/c1-30-22-11-3-2-8-18(22)21-15-17(16-29-24(21)30)7-6-14-31-25-20(10-5-13-28-25)19-9-4-12-27-23(19)26/h2-5,8-13,15-16H,6-7,14H2,1H3
InChIKeyDQQCCJWBUXBZQY-UHFFFAOYSA-N
XLogP5.33
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(2-fluoro-3-pyridinyl)-2-pyridinyl]oxy]propyl]-9-methylpyrido[2,3-b]indole?
The IUPAC name of 3-[3-[[3-(2-fluoro-3-pyridinyl)-2-pyridinyl]oxy]propyl]-9-methylpyrido[2,3-b]indole (CID 90656269) is 3-[3-[[3-(2-fluoro-3-pyridinyl)-2-pyridinyl]oxy]propyl]-9-methylpyrido[2,3-b]indole.
What is the SMILES notation for 3-[3-[[3-(2-fluoro-3-pyridinyl)-2-pyridinyl]oxy]propyl]-9-methylpyrido[2,3-b]indole?
The canonical SMILES for 3-[3-[[3-(2-fluoro-3-pyridinyl)-2-pyridinyl]oxy]propyl]-9-methylpyrido[2,3-b]indole is Cn1c2ccccc2c2cc(CCCOc3ncccc3-c3cccnc3F)cnc21.
What is the InChIKey of 3-[3-[[3-(2-fluoro-3-pyridinyl)-2-pyridinyl]oxy]propyl]-9-methylpyrido[2,3-b]indole?
The InChIKey is DQQCCJWBUXBZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O/c1-30-22-11-3-2-8-18(22)21-15-17(16-29-24(21)30)7-6-14-31-25-20(10-5-13-28-25)19-9-4-12-27-23(19)26/h2-5,8-13,15-16H,6-7,14H2,1H3.
What are the key properties of 3-[3-[[3-(2-fluoro-3-pyridinyl)-2-pyridinyl]oxy]propyl]-9-methylpyrido[2,3-b]indole?
3-[3-[[3-(2-fluoro-3-pyridinyl)-2-pyridinyl]oxy]propyl]-9-methylpyrido[2,3-b]indole has a molecular weight of 412.47 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(2-fluoro-3-pyridinyl)-2-pyridinyl]oxy]propyl]-9-methylpyrido[2,3-b]indole is sourced from PubChem (CID 90656269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).