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

C21H22F3N3O — CID 71008018

IUPAC1-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol
SMILESCN1CCc2c(c3cc(C(F)(F)F)ccc3n2CC(C)(O)c2cccnc2)C1
InChIInChI=1S/C21H22F3N3O/c1-20(28,15-4-3-8-25-11-15)13-27-18-6-5-14(21(22,23)24)10-16(18)17-12-26(2)9-7-19(17)27/h3-6,8,10-11,28H,7,9,12-13H2,1-2H3
InChIKeyXJMBFKIORPRDHW-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.95
Rot. Bonds3

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

1-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol (PubChem CID 71008018) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol
PubChem CID71008018
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name1-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol
SMILESCN1CCc2c(c3cc(C(F)(F)F)ccc3n2CC(C)(O)c2cccnc2)C1
InChIInChI=1S/C21H22F3N3O/c1-20(28,15-4-3-8-25-11-15)13-27-18-6-5-14(21(22,23)24)10-16(18)17-12-26(2)9-7-19(17)27/h3-6,8,10-11,28H,7,9,12-13H2,1-2H3
InChIKeyXJMBFKIORPRDHW-UHFFFAOYSA-N
XLogP3.95
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.95
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-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol?
The IUPAC name of 1-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol (CID 71008018) is 1-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol.
What is the SMILES notation for 1-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol?
The canonical SMILES for 1-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol is CN1CCc2c(c3cc(C(F)(F)F)ccc3n2CC(C)(O)c2cccnc2)C1.
What is the InChIKey of 1-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol?
The InChIKey is XJMBFKIORPRDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-20(28,15-4-3-8-25-11-15)13-27-18-6-5-14(21(22,23)24)10-16(18)17-12-26(2)9-7-19(17)27/h3-6,8,10-11,28H,7,9,12-13H2,1-2H3.
What are the key properties of 1-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol?
1-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol has a molecular weight of 389.42 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol is sourced from PubChem (CID 71008018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).