1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol

C12H11F3N2O — CID 14319409

IUPAC1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
SMILESOc1ccc2[nH]c3c(c2c1)CCNC3C(F)(F)F
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)11-10-7(3-4-16-11)8-5-6(18)1-2-9(8)17-10/h1-2,5,11,16-18H,3-4H2
InChIKeyNWDXOUVJVTZWAE-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.62
Rot. Bonds

About 1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol

1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol (PubChem CID 14319409) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is 1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol.

Molecular Properties

Compound Name1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
PubChem CID14319409
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
SMILESOc1ccc2[nH]c3c(c2c1)CCNC3C(F)(F)F
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)11-10-7(3-4-16-11)8-5-6(18)1-2-9(8)17-10/h1-2,5,11,16-18H,3-4H2
InChIKeyNWDXOUVJVTZWAE-UHFFFAOYSA-N
XLogP2.62
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol?
The IUPAC name of 1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol (CID 14319409) is 1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol.
What is the SMILES notation for 1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol?
The canonical SMILES for 1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol is Oc1ccc2[nH]c3c(c2c1)CCNC3C(F)(F)F.
What is the InChIKey of 1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol?
The InChIKey is NWDXOUVJVTZWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c13-12(14,15)11-10-7(3-4-16-11)8-5-6(18)1-2-9(8)17-10/h1-2,5,11,16-18H,3-4H2.
What are the key properties of 1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol?
1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol has a molecular weight of 256.23 g/mol, XLogP of 2.62, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol is sourced from PubChem (CID 14319409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).