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5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one

C25H20FN3O2 — CID 53026380

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(Cn2cnc3c4ccccc4n(Cc4cccc(F)c4)c3c2=O)cc1
InChIInChI=1S/C25H20FN3O2/c1-31-20-11-9-17(10-12-20)14-28-16-27-23-21-7-2-3-8-22(21)29(24(23)25(28)30)15-18-5-4-6-19(26)13-18/h2-13,16H,14-15H2,1H3
InChIKeySJWRKPMXWYDFFC-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.60
Rot. Bonds5

About 5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one

5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one (PubChem CID 53026380) has the molecular formula C25H20FN3O2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
PubChem CID53026380
Molecular FormulaC25H20FN3O2
Molecular Weight413.45 g/mol
Exact Mass413.15
IUPAC Name5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(Cn2cnc3c4ccccc4n(Cc4cccc(F)c4)c3c2=O)cc1
InChIInChI=1S/C25H20FN3O2/c1-31-20-11-9-17(10-12-20)14-28-16-27-23-21-7-2-3-8-22(21)29(24(23)25(28)30)15-18-5-4-6-19(26)13-18/h2-13,16H,14-15H2,1H3
InChIKeySJWRKPMXWYDFFC-UHFFFAOYSA-N
XLogP4.60
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one (CID 53026380) is 5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one is COc1ccc(Cn2cnc3c4ccccc4n(Cc4cccc(F)c4)c3c2=O)cc1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one?
The InChIKey is SJWRKPMXWYDFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O2/c1-31-20-11-9-17(10-12-20)14-28-16-27-23-21-7-2-3-8-22(21)29(24(23)25(28)30)15-18-5-4-6-19(26)13-18/h2-13,16H,14-15H2,1H3.
What are the key properties of 5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one?
5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one has a molecular weight of 413.45 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 53026380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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