1-(2-amino-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-methylsulfanylphenyl)pyridin-2-one

C24H24N4OS — CID 90361152

IUPAC1-(2-amino-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-methylsulfanylphenyl)pyridin-2-one
SMILESCSc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CN(N)CC5)c(=O)c2)cc1
InChIInChI=1S/C24H24N4OS/c1-26-22-14-18(5-8-20(22)21-10-11-27(25)15-23(21)26)28-12-9-17(13-24(28)29)16-3-6-19(30-2)7-4-16/h3-9,12-14H,10-11,15,25H2,1-2H3
InChIKeyXTXWJPXEGHDGSC-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.95
Rot. Bonds3

About 1-(2-amino-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-methylsulfanylphenyl)pyridin-2-one

1-(2-amino-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-methylsulfanylphenyl)pyridin-2-one (PubChem CID 90361152) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-(2-amino-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-methylsulfanylphenyl)pyridin-2-one.

Molecular Properties

Compound Name1-(2-amino-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-methylsulfanylphenyl)pyridin-2-one
PubChem CID90361152
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name1-(2-amino-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-methylsulfanylphenyl)pyridin-2-one
SMILESCSc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CN(N)CC5)c(=O)c2)cc1
InChIInChI=1S/C24H24N4OS/c1-26-22-14-18(5-8-20(22)21-10-11-27(25)15-23(21)26)28-12-9-17(13-24(28)29)16-3-6-19(30-2)7-4-16/h3-9,12-14H,10-11,15,25H2,1-2H3
InChIKeyXTXWJPXEGHDGSC-UHFFFAOYSA-N
XLogP3.95
TPSA56.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-methylsulfanylphenyl)pyridin-2-one?
The IUPAC name of 1-(2-amino-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-methylsulfanylphenyl)pyridin-2-one (CID 90361152) is 1-(2-amino-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-methylsulfanylphenyl)pyridin-2-one.
What is the SMILES notation for 1-(2-amino-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-methylsulfanylphenyl)pyridin-2-one?
The canonical SMILES for 1-(2-amino-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-methylsulfanylphenyl)pyridin-2-one is CSc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CN(N)CC5)c(=O)c2)cc1.
What is the InChIKey of 1-(2-amino-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-methylsulfanylphenyl)pyridin-2-one?
The InChIKey is XTXWJPXEGHDGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-26-22-14-18(5-8-20(22)21-10-11-27(25)15-23(21)26)28-12-9-17(13-24(28)29)16-3-6-19(30-2)7-4-16/h3-9,12-14H,10-11,15,25H2,1-2H3.
What are the key properties of 1-(2-amino-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-methylsulfanylphenyl)pyridin-2-one?
1-(2-amino-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-methylsulfanylphenyl)pyridin-2-one has a molecular weight of 416.55 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-methylsulfanylphenyl)pyridin-2-one is sourced from PubChem (CID 90361152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).