1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one

C26H24F3N3O2 — CID 52948835

IUPAC1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one
SMILESCN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccc(C(F)(F)F)cc5)cc4=O)ccc23)C1
InChIInChI=1S/C26H24F3N3O2/c1-30-11-10-22-21-8-7-19(13-23(21)31(2)24(22)15-30)32-12-9-20(14-25(32)33)34-16-17-3-5-18(6-4-17)26(27,28)29/h3-9,12-14H,10-11,15-16H2,1-2H3
InChIKeyYUDSZRPQLYTMFK-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.91
Rot. Bonds4

About 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one

1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one (PubChem CID 52948835) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one
PubChem CID52948835
Molecular FormulaC26H24F3N3O2
Molecular Weight467.49 g/mol
Exact Mass467.18
IUPAC Name1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one
SMILESCN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccc(C(F)(F)F)cc5)cc4=O)ccc23)C1
InChIInChI=1S/C26H24F3N3O2/c1-30-11-10-22-21-8-7-19(13-23(21)31(2)24(22)15-30)32-12-9-20(14-25(32)33)34-16-17-3-5-18(6-4-17)26(27,28)29/h3-9,12-14H,10-11,15-16H2,1-2H3
InChIKeyYUDSZRPQLYTMFK-UHFFFAOYSA-N
XLogP4.91
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.91
H-Bond Donors ≤ 50
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 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one?
The IUPAC name of 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one (CID 52948835) is 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one.
What is the SMILES notation for 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one?
The canonical SMILES for 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one is CN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccc(C(F)(F)F)cc5)cc4=O)ccc23)C1.
What is the InChIKey of 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one?
The InChIKey is YUDSZRPQLYTMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-30-11-10-22-21-8-7-19(13-23(21)31(2)24(22)15-30)32-12-9-20(14-25(32)33)34-16-17-3-5-18(6-4-17)26(27,28)29/h3-9,12-14H,10-11,15-16H2,1-2H3.
What are the key properties of 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one?
1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one has a molecular weight of 467.49 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one is sourced from PubChem (CID 52948835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).