7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indole

C26H20F2N2O — CID 54766583

IUPAC7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indole
SMILESCc1nccc2c3ccc(OCc4cccc(F)c4)cc3n(Cc3cccc(F)c3)c12
InChIInChI=1S/C26H20F2N2O/c1-17-26-24(10-11-29-17)23-9-8-22(31-16-19-5-3-7-21(28)13-19)14-25(23)30(26)15-18-4-2-6-20(27)12-18/h2-14H,15-16H2,1H3
InChIKeyYLPZZFNUBHIQQA-UHFFFAOYSA-N
MW414.46 g/mol
LogP6.40
Rot. Bonds5

About 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indole

7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indole (PubChem CID 54766583) has the molecular formula C26H20F2N2O and a molecular weight of 414.46 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indole.

Molecular Properties

Compound Name7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indole
PubChem CID54766583
Molecular FormulaC26H20F2N2O
Molecular Weight414.46 g/mol
Exact Mass414.15
IUPAC Name7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indole
SMILESCc1nccc2c3ccc(OCc4cccc(F)c4)cc3n(Cc3cccc(F)c3)c12
InChIInChI=1S/C26H20F2N2O/c1-17-26-24(10-11-29-17)23-9-8-22(31-16-19-5-3-7-21(28)13-19)14-25(23)30(26)15-18-4-2-6-20(27)12-18/h2-14H,15-16H2,1H3
InChIKeyYLPZZFNUBHIQQA-UHFFFAOYSA-N
XLogP6.40
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indole?
The IUPAC name of 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indole (CID 54766583) is 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indole.
What is the SMILES notation for 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indole?
The canonical SMILES for 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indole is Cc1nccc2c3ccc(OCc4cccc(F)c4)cc3n(Cc3cccc(F)c3)c12.
What is the InChIKey of 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indole?
The InChIKey is YLPZZFNUBHIQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O/c1-17-26-24(10-11-29-17)23-9-8-22(31-16-19-5-3-7-21(28)13-19)14-25(23)30(26)15-18-4-2-6-20(27)12-18/h2-14H,15-16H2,1H3.
What are the key properties of 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indole?
7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indole has a molecular weight of 414.46 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indole is sourced from PubChem (CID 54766583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).