2-methyl-5-(2-pyridin-4-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

C20H20F3N3 — CID 54585847

IUPAC2-methyl-5-(2-pyridin-4-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCc2ccncc2)C1
InChIInChI=1S/C20H20F3N3/c1-25-10-7-19-17(13-25)16-12-15(20(21,22)23)2-3-18(16)26(19)11-6-14-4-8-24-9-5-14/h2-5,8-9,12H,6-7,10-11,13H2,1H3
InChIKeyJVIRLKXDBNCSGU-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.29
Rot. Bonds3

About 2-methyl-5-(2-pyridin-4-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

2-methyl-5-(2-pyridin-4-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 54585847) has the molecular formula C20H20F3N3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-methyl-5-(2-pyridin-4-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2-methyl-5-(2-pyridin-4-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID54585847
Molecular FormulaC20H20F3N3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name2-methyl-5-(2-pyridin-4-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCc2ccncc2)C1
InChIInChI=1S/C20H20F3N3/c1-25-10-7-19-17(13-25)16-12-15(20(21,22)23)2-3-18(16)26(19)11-6-14-4-8-24-9-5-14/h2-5,8-9,12H,6-7,10-11,13H2,1H3
InChIKeyJVIRLKXDBNCSGU-UHFFFAOYSA-N
XLogP4.29
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methyl-5-(2-pyridin-4-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2-methyl-5-(2-pyridin-4-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 54585847) is 2-methyl-5-(2-pyridin-4-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2-methyl-5-(2-pyridin-4-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2-methyl-5-(2-pyridin-4-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCc2ccncc2)C1.
What is the InChIKey of 2-methyl-5-(2-pyridin-4-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is JVIRLKXDBNCSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3/c1-25-10-7-19-17(13-25)16-12-15(20(21,22)23)2-3-18(16)26(19)11-6-14-4-8-24-9-5-14/h2-5,8-9,12H,6-7,10-11,13H2,1H3.
What are the key properties of 2-methyl-5-(2-pyridin-4-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
2-methyl-5-(2-pyridin-4-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 359.40 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-pyridin-4-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 54585847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).