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

C19H17N3O — CID 915110

IUPAC8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2[nH]c3c(=O)n(CCc4ccccc4)cnc3c2c1
InChIInChI=1S/C19H17N3O/c1-13-7-8-16-15(11-13)17-18(21-16)19(23)22(12-20-17)10-9-14-5-3-2-4-6-14/h2-8,11-12,21H,9-10H2,1H3
InChIKeyPJLRTJTXWPDXEU-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.43
Rot. Bonds3

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

8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 915110) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is 8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID915110
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2[nH]c3c(=O)n(CCc4ccccc4)cnc3c2c1
InChIInChI=1S/C19H17N3O/c1-13-7-8-16-15(11-13)17-18(21-16)19(23)22(12-20-17)10-9-14-5-3-2-4-6-14/h2-8,11-12,21H,9-10H2,1H3
InChIKeyPJLRTJTXWPDXEU-UHFFFAOYSA-N
XLogP3.43
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 915720
3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 30848863
3,8-dimethyl-5H-pyrimido[5,4-b]indol-4-one
CID 3106031
N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028199
8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5H-pyrimido[5,4-b]indol-4-one
CID 50743496
3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 45499865
N-cyclohexyl-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028180
3-[2-(4-benzylpiperazin-1-yl)ethyl]-8-chloro-5H-pyrimido[5,4-b]indol-4-one
CID 23604660
N-(cyclopropylmethyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028283
dimethyl-[2-(7-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium
CID 2046016
2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylacetamide
CID 53028036
N-[(5-methylfuran-2-yl)methyl]-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 30848867

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one (CID 915110) is 8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one is Cc1ccc2[nH]c3c(=O)n(CCc4ccccc4)cnc3c2c1.
What is the InChIKey of 8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is PJLRTJTXWPDXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O/c1-13-7-8-16-15(11-13)17-18(21-16)19(23)22(12-20-17)10-9-14-5-3-2-4-6-14/h2-8,11-12,21H,9-10H2,1H3.
What are the key properties of 8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one?
8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 303.37 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 915110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).