1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one

C24H20F3N3O — CID 52941615

IUPAC1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESCn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)cc31)CCNC2
InChIInChI=1S/C24H20F3N3O/c1-29-21-13-18(6-7-19(21)20-8-10-28-14-22(20)29)30-11-9-16(12-23(30)31)15-2-4-17(5-3-15)24(25,26)27/h2-7,9,11-13,28H,8,10,14H2,1H3
InChIKeyASAAKNKHYPJQGZ-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.66
Rot. Bonds2

About 1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one

1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one (PubChem CID 52941615) has the molecular formula C24H20F3N3O and a molecular weight of 423.44 g/mol. Its IUPAC name is 1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
PubChem CID52941615
Molecular FormulaC24H20F3N3O
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESCn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)cc31)CCNC2
InChIInChI=1S/C24H20F3N3O/c1-29-21-13-18(6-7-19(21)20-8-10-28-14-22(20)29)30-11-9-16(12-23(30)31)15-2-4-17(5-3-15)24(25,26)27/h2-7,9,11-13,28H,8,10,14H2,1H3
InChIKeyASAAKNKHYPJQGZ-UHFFFAOYSA-N
XLogP4.66
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The IUPAC name of 1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one (CID 52941615) is 1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one.
What is the SMILES notation for 1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The canonical SMILES for 1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one is Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)cc31)CCNC2.
What is the InChIKey of 1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The InChIKey is ASAAKNKHYPJQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O/c1-29-21-13-18(6-7-19(21)20-8-10-28-14-22(20)29)30-11-9-16(12-23(30)31)15-2-4-17(5-3-15)24(25,26)27/h2-7,9,11-13,28H,8,10,14H2,1H3.
What are the key properties of 1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one has a molecular weight of 423.44 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-7-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one is sourced from PubChem (CID 52941615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).