1-[5-methyl-2-(trifluoromethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one

C26H24F3N3O3 — CID 90292390

IUPAC1-[5-methyl-2-(trifluoromethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one
SMILESCn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CN(COC(F)(F)F)CC2
InChIInChI=1S/C26H24F3N3O3/c1-30-23-10-11-31(17-35-26(27,28)29)15-22(23)21-8-7-19(13-24(21)30)32-12-9-20(14-25(32)33)34-16-18-5-3-2-4-6-18/h2-9,12-14H,10-11,15-17H2,1H3
InChIKeyXSOTYIYLNJJSDT-UHFFFAOYSA-N
MW483.49 g/mol
LogP4.76
Rot. Bonds6

About 1-[5-methyl-2-(trifluoromethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one

1-[5-methyl-2-(trifluoromethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one (PubChem CID 90292390) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 1-[5-methyl-2-(trifluoromethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one.

Molecular Properties

Compound Name1-[5-methyl-2-(trifluoromethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one
PubChem CID90292390
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name1-[5-methyl-2-(trifluoromethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one
SMILESCn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CN(COC(F)(F)F)CC2
InChIInChI=1S/C26H24F3N3O3/c1-30-23-10-11-31(17-35-26(27,28)29)15-22(23)21-8-7-19(13-24(21)30)32-12-9-20(14-25(32)33)34-16-18-5-3-2-4-6-18/h2-9,12-14H,10-11,15-17H2,1H3
InChIKeyXSOTYIYLNJJSDT-UHFFFAOYSA-N
XLogP4.76
TPSA48.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-methyl-2-(trifluoromethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one?
The IUPAC name of 1-[5-methyl-2-(trifluoromethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one (CID 90292390) is 1-[5-methyl-2-(trifluoromethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one.
What is the SMILES notation for 1-[5-methyl-2-(trifluoromethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one?
The canonical SMILES for 1-[5-methyl-2-(trifluoromethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one is Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CN(COC(F)(F)F)CC2.
What is the InChIKey of 1-[5-methyl-2-(trifluoromethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one?
The InChIKey is XSOTYIYLNJJSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-30-23-10-11-31(17-35-26(27,28)29)15-22(23)21-8-7-19(13-24(21)30)32-12-9-20(14-25(32)33)34-16-18-5-3-2-4-6-18/h2-9,12-14H,10-11,15-17H2,1H3.
What are the key properties of 1-[5-methyl-2-(trifluoromethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one?
1-[5-methyl-2-(trifluoromethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one has a molecular weight of 483.49 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(trifluoromethoxymethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 90292390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).