3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one

C26H23N3O2 — CID 53026559

IUPAC3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one
SMILESCOc1cccc(Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)c1
InChIInChI=1S/C26H23N3O2/c1-18-11-12-23-22(13-18)24-25(29(23)16-20-9-6-10-21(14-20)31-2)26(30)28(17-27-24)15-19-7-4-3-5-8-19/h3-14,17H,15-16H2,1-2H3
InChIKeyRBGMSQFNKYEVOY-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.76
Rot. Bonds5

About 3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one

3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one (PubChem CID 53026559) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one
PubChem CID53026559
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one
SMILESCOc1cccc(Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)c1
InChIInChI=1S/C26H23N3O2/c1-18-11-12-23-22(13-18)24-25(29(23)16-20-9-6-10-21(14-20)31-2)26(30)28(17-27-24)15-19-7-4-3-5-8-19/h3-14,17H,15-16H2,1-2H3
InChIKeyRBGMSQFNKYEVOY-UHFFFAOYSA-N
XLogP4.76
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026427
5-benzyl-8-methyl-3-(2-phenylpropyl)pyrimido[5,4-b]indol-4-one
CID 53026622
5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026380
3-[2-(3,4-dimethoxyphenyl)ethyl]-8-methyl-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026604
5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one
CID 53026598
3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026390
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026420
5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026464
2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 53026273
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide
CID 53022791
2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53026283
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide
CID 27371851

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one (CID 53026559) is 3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one is COc1cccc(Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)c1.
What is the InChIKey of 3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one?
The InChIKey is RBGMSQFNKYEVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-18-11-12-23-22(13-18)24-25(29(23)16-20-9-6-10-21(14-20)31-2)26(30)28(17-27-24)15-19-7-4-3-5-8-19/h3-14,17H,15-16H2,1-2H3.
What are the key properties of 3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one?
3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one has a molecular weight of 409.49 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 53026559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).