1-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C26H22F3N3O — CID 20920759

IUPAC1-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C26H22F3N3O/c1-16-10-12-17(13-11-16)24-23-19(18-6-2-4-8-21(18)30-23)14-15-32(24)25(33)31-22-9-5-3-7-20(22)26(27,28)29/h2-13,24,30H,14-15H2,1H3,(H,31,33)
InChIKeyGCXAMHOSVKHEPH-UHFFFAOYSA-N
MW449.48 g/mol
LogP6.67
Rot. Bonds2

About 1-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

1-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 20920759) has the molecular formula C26H22F3N3O and a molecular weight of 449.48 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID20920759
Molecular FormulaC26H22F3N3O
Molecular Weight449.48 g/mol
Exact Mass449.17
IUPAC Name1-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C26H22F3N3O/c1-16-10-12-17(13-11-16)24-23-19(18-6-2-4-8-21(18)30-23)14-15-32(24)25(33)31-22-9-5-3-7-20(22)26(27,28)29/h2-13,24,30H,14-15H2,1H3,(H,31,33)
InChIKeyGCXAMHOSVKHEPH-UHFFFAOYSA-N
XLogP6.67
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 20920759) is 1-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is GCXAMHOSVKHEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O/c1-16-10-12-17(13-11-16)24-23-19(18-6-2-4-8-21(18)30-23)14-15-32(24)25(33)31-22-9-5-3-7-20(22)26(27,28)29/h2-13,24,30H,14-15H2,1H3,(H,31,33).
What are the key properties of 1-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
1-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 6.67, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 20920759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).