2-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethanol

C20H20F3N3O — CID 71007699

IUPAC2-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethanol
SMILESCN1CCc2c(c3cc(C(F)(F)F)ccc3n2CC(O)c2cccnc2)C1
InChIInChI=1S/C20H20F3N3O/c1-25-8-6-18-16(11-25)15-9-14(20(21,22)23)4-5-17(15)26(18)12-19(27)13-3-2-7-24-10-13/h2-5,7,9-10,19,27H,6,8,11-12H2,1H3
InChIKeyYIJJKJSJKXFYDO-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.78
Rot. Bonds3

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

2-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethanol (PubChem CID 71007699) has the molecular formula C20H20F3N3O and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethanol.

Molecular Properties

Compound Name2-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethanol
PubChem CID71007699
Molecular FormulaC20H20F3N3O
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC Name2-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethanol
SMILESCN1CCc2c(c3cc(C(F)(F)F)ccc3n2CC(O)c2cccnc2)C1
InChIInChI=1S/C20H20F3N3O/c1-25-8-6-18-16(11-25)15-9-14(20(21,22)23)4-5-17(15)26(18)12-19(27)13-3-2-7-24-10-13/h2-5,7,9-10,19,27H,6,8,11-12H2,1H3
InChIKeyYIJJKJSJKXFYDO-UHFFFAOYSA-N
XLogP3.78
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.78
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 2-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethanol?
The IUPAC name of 2-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethanol (CID 71007699) is 2-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethanol.
What is the SMILES notation for 2-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethanol?
The canonical SMILES for 2-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethanol is CN1CCc2c(c3cc(C(F)(F)F)ccc3n2CC(O)c2cccnc2)C1.
What is the InChIKey of 2-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethanol?
The InChIKey is YIJJKJSJKXFYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O/c1-25-8-6-18-16(11-25)15-9-14(20(21,22)23)4-5-17(15)26(18)12-19(27)13-3-2-7-24-10-13/h2-5,7,9-10,19,27H,6,8,11-12H2,1H3.
What are the key properties of 2-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethanol?
2-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethanol has a molecular weight of 375.39 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-3-ylethanol is sourced from PubChem (CID 71007699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).