(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C17H15F3N4O2 — CID 46968760

IUPAC(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)CC3
InChIInChI=1S/C17H15F3N4O2/c1-26-9-2-3-12-10(6-9)11-8-24(5-4-13(11)21-12)16(25)14-7-15(23-22-14)17(18,19)20/h2-3,6-7,21H,4-5,8H2,1H3,(H,22,23)
InChIKeyMZOJTZLUEMGZIG-UHFFFAOYSA-N
MW364.33 g/mol
LogP3.12
Rot. Bonds2

About (8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 46968760) has the molecular formula C17H15F3N4O2 and a molecular weight of 364.33 g/mol. Its IUPAC name is (8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID46968760
Molecular FormulaC17H15F3N4O2
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC Name(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)CC3
InChIInChI=1S/C17H15F3N4O2/c1-26-9-2-3-12-10(6-9)11-8-24(5-4-13(11)21-12)16(25)14-7-15(23-22-14)17(18,19)20/h2-3,6-7,21H,4-5,8H2,1H3,(H,22,23)
InChIKeyMZOJTZLUEMGZIG-UHFFFAOYSA-N
XLogP3.12
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 53.12
H-Bond Donors ≤ 52
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 (8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of (8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 46968760) is (8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for (8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for (8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)CC3.
What is the InChIKey of (8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is MZOJTZLUEMGZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2/c1-26-9-2-3-12-10(6-9)11-8-24(5-4-13(11)21-12)16(25)14-7-15(23-22-14)17(18,19)20/h2-3,6-7,21H,4-5,8H2,1H3,(H,22,23).
What are the key properties of (8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 364.33 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 46968760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).