N-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide

C21H19FN4O2 — CID 18525593

IUPACN-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
SMILESCc1cc(C)cc(NC(=O)CCn2cnc3c([nH]c4ccc(F)cc43)c2=O)c1
InChIInChI=1S/C21H19FN4O2/c1-12-7-13(2)9-15(8-12)24-18(27)5-6-26-11-23-19-16-10-14(22)3-4-17(16)25-20(19)21(26)28/h3-4,7-11,25H,5-6H2,1-2H3,(H,24,27)
InChIKeyFKHKCUZGOBARFH-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.66
Rot. Bonds4

About N-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide

N-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide (PubChem CID 18525593) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
PubChem CID18525593
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC NameN-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
SMILESCc1cc(C)cc(NC(=O)CCn2cnc3c([nH]c4ccc(F)cc43)c2=O)c1
InChIInChI=1S/C21H19FN4O2/c1-12-7-13(2)9-15(8-12)24-18(27)5-6-26-11-23-19-16-10-14(22)3-4-17(16)25-20(19)21(26)28/h3-4,7-11,25H,5-6H2,1-2H3,(H,24,27)
InChIKeyFKHKCUZGOBARFH-UHFFFAOYSA-N
XLogP3.66
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide
CID 18525589
3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 18525606
N-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028186
N-cyclohexyl-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028180
2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methylpropyl)acetamide
CID 53028087
N-(cyclopropylmethyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028283
N-[(5-methylfuran-2-yl)methyl]-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 30848867
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-ethoxyphenyl)propanamide
CID 30849215
3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide
CID 170722062
3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
CID 30848757
3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 30848863
2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)acetamide
CID 53028070

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The IUPAC name of N-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide (CID 18525593) is N-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide is Cc1cc(C)cc(NC(=O)CCn2cnc3c([nH]c4ccc(F)cc43)c2=O)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The InChIKey is FKHKCUZGOBARFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-12-7-13(2)9-15(8-12)24-18(27)5-6-26-11-23-19-16-10-14(22)3-4-17(16)25-20(19)21(26)28/h3-4,7-11,25H,5-6H2,1-2H3,(H,24,27).
What are the key properties of N-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
N-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide has a molecular weight of 378.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide is sourced from PubChem (CID 18525593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).