9-(2-piperidin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one

C20H22F3N3O — CID 90461108

IUPAC9-(2-piperidin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one
SMILESCC(Cn1c2cc(=O)ccc2c2cc[nH]c(C(F)(F)F)c21)N1CCCCC1
InChIInChI=1S/C20H22F3N3O/c1-13(25-9-3-2-4-10-25)12-26-17-11-14(27)5-6-15(17)16-7-8-24-19(18(16)26)20(21,22)23/h5-8,11,13,24H,2-4,9-10,12H2,1H3
InChIKeyWKYGAECMCVHZSI-UHFFFAOYSA-N
MW377.41 g/mol
LogP4.38
Rot. Bonds3

About 9-(2-piperidin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one

9-(2-piperidin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one (PubChem CID 90461108) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is 9-(2-piperidin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one.

Molecular Properties

Compound Name9-(2-piperidin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one
PubChem CID90461108
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name9-(2-piperidin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one
SMILESCC(Cn1c2cc(=O)ccc2c2cc[nH]c(C(F)(F)F)c21)N1CCCCC1
InChIInChI=1S/C20H22F3N3O/c1-13(25-9-3-2-4-10-25)12-26-17-11-14(27)5-6-15(17)16-7-8-24-19(18(16)26)20(21,22)23/h5-8,11,13,24H,2-4,9-10,12H2,1H3
InChIKeyWKYGAECMCVHZSI-UHFFFAOYSA-N
XLogP4.38
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(2-piperidin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one?
The IUPAC name of 9-(2-piperidin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one (CID 90461108) is 9-(2-piperidin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one.
What is the SMILES notation for 9-(2-piperidin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one?
The canonical SMILES for 9-(2-piperidin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one is CC(Cn1c2cc(=O)ccc2c2cc[nH]c(C(F)(F)F)c21)N1CCCCC1.
What is the InChIKey of 9-(2-piperidin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one?
The InChIKey is WKYGAECMCVHZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O/c1-13(25-9-3-2-4-10-25)12-26-17-11-14(27)5-6-15(17)16-7-8-24-19(18(16)26)20(21,22)23/h5-8,11,13,24H,2-4,9-10,12H2,1H3.
What are the key properties of 9-(2-piperidin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one?
9-(2-piperidin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one has a molecular weight of 377.41 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-piperidin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one is sourced from PubChem (CID 90461108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).