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

C25H25N3O2 — CID 52947558

IUPAC4-(4-methoxy-2-methylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one
SMILESCOc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CCNC5)c(=O)c2)c(C)c1
InChIInChI=1S/C25H25N3O2/c1-16-12-19(30-3)5-7-20(16)17-9-11-28(25(29)13-17)18-4-6-21-22-15-26-10-8-23(22)27(2)24(21)14-18/h4-7,9,11-14,26H,8,10,15H2,1-3H3
InChIKeyRIBOMTJGOMMBPE-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.96
Rot. Bonds3

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

4-(4-methoxy-2-methylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one (PubChem CID 52947558) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-(4-methoxy-2-methylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one.

Molecular Properties

Compound Name4-(4-methoxy-2-methylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one
PubChem CID52947558
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name4-(4-methoxy-2-methylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one
SMILESCOc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CCNC5)c(=O)c2)c(C)c1
InChIInChI=1S/C25H25N3O2/c1-16-12-19(30-3)5-7-20(16)17-9-11-28(25(29)13-17)18-4-6-21-22-15-26-10-8-23(22)27(2)24(21)14-18/h4-7,9,11-14,26H,8,10,15H2,1-3H3
InChIKeyRIBOMTJGOMMBPE-UHFFFAOYSA-N
XLogP3.96
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.96
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-methoxy-2-methylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one?
The IUPAC name of 4-(4-methoxy-2-methylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one (CID 52947558) is 4-(4-methoxy-2-methylphenyl)-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-methoxy-2-methylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one?
The canonical SMILES for 4-(4-methoxy-2-methylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one is COc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CCNC5)c(=O)c2)c(C)c1.
What is the InChIKey of 4-(4-methoxy-2-methylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one?
The InChIKey is RIBOMTJGOMMBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-16-12-19(30-3)5-7-20(16)17-9-11-28(25(29)13-17)18-4-6-21-22-15-26-10-8-23(22)27(2)24(21)14-18/h4-7,9,11-14,26H,8,10,15H2,1-3H3.
What are the key properties of 4-(4-methoxy-2-methylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one?
4-(4-methoxy-2-methylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one has a molecular weight of 399.49 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-methylphenyl)-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one is sourced from PubChem (CID 52947558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).