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

C19H16F3N3O — CID 23113528

IUPACN-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C19H16F3N3O/c20-19(21,22)14-6-2-4-8-16(14)24-18(26)25-10-9-13-12-5-1-3-7-15(12)23-17(13)11-25/h1-8,23H,9-11H2,(H,24,26)
InChIKeyCDARPRHWXWQVSQ-UHFFFAOYSA-N
MW359.35 g/mol
LogP4.78
Rot. Bonds1

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

N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 23113528) has the molecular formula C19H16F3N3O and a molecular weight of 359.35 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID23113528
Molecular FormulaC19H16F3N3O
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC NameN-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C19H16F3N3O/c20-19(21,22)14-6-2-4-8-16(14)24-18(26)25-10-9-13-12-5-1-3-7-15(12)23-17(13)11-25/h1-8,23H,9-11H2,(H,24,26)
InChIKeyCDARPRHWXWQVSQ-UHFFFAOYSA-N
XLogP4.78
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 54.78
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 N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 23113528) is N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is O=C(Nc1ccccc1C(F)(F)F)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is CDARPRHWXWQVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O/c20-19(21,22)14-6-2-4-8-16(14)24-18(26)25-10-9-13-12-5-1-3-7-15(12)23-17(13)11-25/h1-8,23H,9-11H2,(H,24,26).
What are the key properties of N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 359.35 g/mol, XLogP of 4.78, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 23113528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).