4-(4-methylsulfanylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one

C24H23N3OS — CID 50908739

IUPAC4-(4-methylsulfanylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one
SMILESCSc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CCNC5)c(=O)c2)cc1
InChIInChI=1S/C24H23N3OS/c1-26-22-9-11-25-15-21(22)20-8-5-18(14-23(20)26)27-12-10-17(13-24(27)28)16-3-6-19(29-2)7-4-16/h3-8,10,12-14,25H,9,11,15H2,1-2H3
InChIKeySBWUUSRSPNPECV-UHFFFAOYSA-N
MW401.54 g/mol
LogP4.36
Rot. Bonds3

About 4-(4-methylsulfanylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one

4-(4-methylsulfanylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one (PubChem CID 50908739) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one
PubChem CID50908739
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC Name4-(4-methylsulfanylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one
SMILESCSc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CCNC5)c(=O)c2)cc1
InChIInChI=1S/C24H23N3OS/c1-26-22-9-11-25-15-21(22)20-8-5-18(14-23(20)26)27-12-10-17(13-24(27)28)16-3-6-19(29-2)7-4-16/h3-8,10,12-14,25H,9,11,15H2,1-2H3
InChIKeySBWUUSRSPNPECV-UHFFFAOYSA-N
XLogP4.36
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one?
The IUPAC name of 4-(4-methylsulfanylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one (CID 50908739) is 4-(4-methylsulfanylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one?
The canonical SMILES for 4-(4-methylsulfanylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one is CSc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CCNC5)c(=O)c2)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one?
The InChIKey is SBWUUSRSPNPECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-26-22-9-11-25-15-21(22)20-8-5-18(14-23(20)26)27-12-10-17(13-24(27)28)16-3-6-19(29-2)7-4-16/h3-8,10,12-14,25H,9,11,15H2,1-2H3.
What are the key properties of 4-(4-methylsulfanylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one?
4-(4-methylsulfanylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one has a molecular weight of 401.54 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one is sourced from PubChem (CID 50908739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).