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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Related Compounds

2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 446985
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-1H-indol-2-yl}formamido)methyl]-N,N-dimethyl-N-(prop-2-en-1-yl)anilinium
CID 11135735
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 11813821
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-1H-indol-2-yl}formamido)methyl]-N,N-dimethyl-N-(prop-2-yn-1-yl)anilinium
CID 11813994
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-1H-indol-2-yl}formamido)methyl]-N-ethyl-N,N-dimethylanilinium
CID 11828044
N,1-bis[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxamide
CID 10884388
2,2,2-trifluoroacetate; N-benzyl-4-[({1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methyl-1H-indol-2-yl}formamido)methyl]-N,N-dimethylanilinium
CID 11082882
1-[(3-carbamimidoylphenyl)methyl]-N-{[4-(dimethylamino)phenyl]methyl}-5-fluoro-1H-indole-2-carboxamide; 2,2,2-trifluoroacetic acid
CID 11146105
3-(2-Cyclohex-1-enyl-ethyl)-8-fluoro-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 919070
3-[(4-Fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indol-4-one
CID 1834196
8-Fluoro-5-methyl-3-(pyridin-2-ylmethyl)pyrimido[5,4-b]indol-4-one
CID 1854647
3-(4-Fluoro-benzyl)-5-methyl-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 1868403

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).