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

C22H22N4O3 — CID 53028186

IUPACN-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
SMILESCCOc1ccc(NC(=O)CCn2cnc3c([nH]c4ccc(C)cc43)c2=O)cc1
InChIInChI=1S/C22H22N4O3/c1-3-29-16-7-5-15(6-8-16)24-19(27)10-11-26-13-23-20-17-12-14(2)4-9-18(17)25-21(20)22(26)28/h4-9,12-13,25H,3,10-11H2,1-2H3,(H,24,27)
InChIKeyXVEAMYMXWWJQRO-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.61
Rot. Bonds6

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

N-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide (PubChem CID 53028186) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
PubChem CID53028186
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
SMILESCCOc1ccc(NC(=O)CCn2cnc3c([nH]c4ccc(C)cc43)c2=O)cc1
InChIInChI=1S/C22H22N4O3/c1-3-29-16-7-5-15(6-8-16)24-19(27)10-11-26-13-23-20-17-12-14(2)4-9-18(17)25-21(20)22(26)28/h4-9,12-13,25H,3,10-11H2,1-2H3,(H,24,27)
InChIKeyXVEAMYMXWWJQRO-UHFFFAOYSA-N
XLogP3.61
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-ethoxyphenyl)propanamide
CID 30849215
N-(cyclopropylmethyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028283
N-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 18525593
N-cyclohexyl-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028180
N-[(5-methylfuran-2-yl)methyl]-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 30848867
3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 30848863
2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylacetamide
CID 53028036
N-(4-ethoxyphenyl)-2-[(6-methyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]acetamide
CID 46355604
N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028199
3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide
CID 170722062
N-(4-methoxyphenyl)-2-[(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395755
8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 915110

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide (CID 53028186) is N-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide is CCOc1ccc(NC(=O)CCn2cnc3c([nH]c4ccc(C)cc43)c2=O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The InChIKey is XVEAMYMXWWJQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-29-16-7-5-15(6-8-16)24-19(27)10-11-26-13-23-20-17-12-14(2)4-9-18(17)25-21(20)22(26)28/h4-9,12-13,25H,3,10-11H2,1-2H3,(H,24,27).
What are the key properties of N-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
N-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide has a molecular weight of 390.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide is sourced from PubChem (CID 53028186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).