5-benzyl-8-methyl-3-(2-phenylpropyl)pyrimido[5,4-b]indol-4-one

C27H25N3O — CID 53026622

IUPAC5-benzyl-8-methyl-3-(2-phenylpropyl)pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)c1ncn(CC(C)c3ccccc3)c(=O)c1n2Cc1ccccc1
InChIInChI=1S/C27H25N3O/c1-19-13-14-24-23(15-19)25-26(30(24)17-21-9-5-3-6-10-21)27(31)29(18-28-25)16-20(2)22-11-7-4-8-12-22/h3-15,18,20H,16-17H2,1-2H3
InChIKeyJMWBQCNTCDSGPR-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.51
Rot. Bonds5

About 5-benzyl-8-methyl-3-(2-phenylpropyl)pyrimido[5,4-b]indol-4-one

5-benzyl-8-methyl-3-(2-phenylpropyl)pyrimido[5,4-b]indol-4-one (PubChem CID 53026622) has the molecular formula C27H25N3O and a molecular weight of 407.52 g/mol. Its IUPAC name is 5-benzyl-8-methyl-3-(2-phenylpropyl)pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name5-benzyl-8-methyl-3-(2-phenylpropyl)pyrimido[5,4-b]indol-4-one
PubChem CID53026622
Molecular FormulaC27H25N3O
Molecular Weight407.52 g/mol
Exact Mass407.20
IUPAC Name5-benzyl-8-methyl-3-(2-phenylpropyl)pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)c1ncn(CC(C)c3ccccc3)c(=O)c1n2Cc1ccccc1
InChIInChI=1S/C27H25N3O/c1-19-13-14-24-23(15-19)25-26(30(24)17-21-9-5-3-6-10-21)27(31)29(18-28-25)16-20(2)22-11-7-4-8-12-22/h3-15,18,20H,16-17H2,1-2H3
InChIKeyJMWBQCNTCDSGPR-UHFFFAOYSA-N
XLogP5.51
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one
CID 53026598
5-[(4-chlorophenyl)methyl]-8-methyl-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one
CID 93056192
3-benzyl-5-[(3-methoxyphenyl)methyl]-8-methylpyrimido[5,4-b]indol-4-one
CID 53026559
8-methyl-3-[(1S)-1-phenylethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one
CID 93056198
5-benzyl-8-fluoro-3-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026464
5-[(2-chloro-6-fluorophenyl)methyl]-8-methyl-3-[(1R)-1-phenylethyl]pyrimido[5,4-b]indol-4-one
CID 93056195
3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026390
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53026236
3-[2-(3,4-dimethoxyphenyl)ethyl]-8-methyl-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026604
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide
CID 27371851
2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 50830586
5-benzyl-2,9-dimethylphenanthridin-6-one
CID 86257513

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-8-methyl-3-(2-phenylpropyl)pyrimido[5,4-b]indol-4-one?
The IUPAC name of 5-benzyl-8-methyl-3-(2-phenylpropyl)pyrimido[5,4-b]indol-4-one (CID 53026622) is 5-benzyl-8-methyl-3-(2-phenylpropyl)pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 5-benzyl-8-methyl-3-(2-phenylpropyl)pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 5-benzyl-8-methyl-3-(2-phenylpropyl)pyrimido[5,4-b]indol-4-one is Cc1ccc2c(c1)c1ncn(CC(C)c3ccccc3)c(=O)c1n2Cc1ccccc1.
What is the InChIKey of 5-benzyl-8-methyl-3-(2-phenylpropyl)pyrimido[5,4-b]indol-4-one?
The InChIKey is JMWBQCNTCDSGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O/c1-19-13-14-24-23(15-19)25-26(30(24)17-21-9-5-3-6-10-21)27(31)29(18-28-25)16-20(2)22-11-7-4-8-12-22/h3-15,18,20H,16-17H2,1-2H3.
What are the key properties of 5-benzyl-8-methyl-3-(2-phenylpropyl)pyrimido[5,4-b]indol-4-one?
5-benzyl-8-methyl-3-(2-phenylpropyl)pyrimido[5,4-b]indol-4-one has a molecular weight of 407.52 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-8-methyl-3-(2-phenylpropyl)pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 53026622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).