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

C25H20FN3O — CID 53026390

IUPAC3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
SMILESCc1cccc(Cn2c3ccccc3c3ncn(Cc4ccc(F)cc4)c(=O)c32)c1
InChIInChI=1S/C25H20FN3O/c1-17-5-4-6-19(13-17)15-29-22-8-3-2-7-21(22)23-24(29)25(30)28(16-27-23)14-18-9-11-20(26)12-10-18/h2-13,16H,14-15H2,1H3
InChIKeyOVEVKUGSCSNWDK-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.90
Rot. Bonds4

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

3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one (PubChem CID 53026390) has the molecular formula C25H20FN3O and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
PubChem CID53026390
Molecular FormulaC25H20FN3O
Molecular Weight397.45 g/mol
Exact Mass397.16
IUPAC Name3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
SMILESCc1cccc(Cn2c3ccccc3c3ncn(Cc4ccc(F)cc4)c(=O)c32)c1
InChIInChI=1S/C25H20FN3O/c1-17-5-4-6-19(13-17)15-29-22-8-3-2-7-21(22)23-24(29)25(30)28(16-27-23)14-18-9-11-20(26)12-10-18/h2-13,16H,14-15H2,1H3
InChIKeyOVEVKUGSCSNWDK-UHFFFAOYSA-N
XLogP4.90
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026380
5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026464
5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one
CID 53026598
5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026427
3-benzyl-5-[(2-chloro-4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026370
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026416
3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one
CID 53026559
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53025966
3-[2-(3,4-dimethoxyphenyl)ethyl]-8-methyl-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026604
5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one
CID 53026415
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 53025985
N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide
CID 53026088

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one (CID 53026390) is 3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one is Cc1cccc(Cn2c3ccccc3c3ncn(Cc4ccc(F)cc4)c(=O)c32)c1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one?
The InChIKey is OVEVKUGSCSNWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O/c1-17-5-4-6-19(13-17)15-29-22-8-3-2-7-21(22)23-24(29)25(30)28(16-27-23)14-18-9-11-20(26)12-10-18/h2-13,16H,14-15H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one?
3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one has a molecular weight of 397.45 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 53026390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).