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

C26H22FN3O — CID 53026598

IUPAC5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)c1ncn(CCc3ccccc3)c(=O)c1n2Cc1ccc(F)cc1
InChIInChI=1S/C26H22FN3O/c1-18-7-12-23-22(15-18)24-25(30(23)16-20-8-10-21(27)11-9-20)26(31)29(17-28-24)14-13-19-5-3-2-4-6-19/h2-12,15,17H,13-14,16H2,1H3
InChIKeySFPMLFPPUDAIJN-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.09
Rot. Bonds5

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

5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one (PubChem CID 53026598) has the molecular formula C26H22FN3O and a molecular weight of 411.48 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one
PubChem CID53026598
Molecular FormulaC26H22FN3O
Molecular Weight411.48 g/mol
Exact Mass411.17
IUPAC Name5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)c1ncn(CCc3ccccc3)c(=O)c1n2Cc1ccc(F)cc1
InChIInChI=1S/C26H22FN3O/c1-18-7-12-23-22(15-18)24-25(30(23)16-20-8-10-21(27)11-9-20)26(31)29(17-28-24)14-13-19-5-3-2-4-6-19/h2-12,15,17H,13-14,16H2,1H3
InChIKeySFPMLFPPUDAIJN-UHFFFAOYSA-N
XLogP5.09
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one (CID 53026598) is 5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one is Cc1ccc2c(c1)c1ncn(CCc3ccccc3)c(=O)c1n2Cc1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one?
The InChIKey is SFPMLFPPUDAIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O/c1-18-7-12-23-22(15-18)24-25(30(23)16-20-8-10-21(27)11-9-20)26(31)29(17-28-24)14-13-19-5-3-2-4-6-19/h2-12,15,17H,13-14,16H2,1H3.
What are the key properties of 5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one?
5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one has a molecular weight of 411.48 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 53026598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).