6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

C22H20F3N3O — CID 110511023

About 6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (PubChem CID 110511023) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide.

Molecular Properties

• Compound Name: 6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• PubChem CID: 110511023
• Molecular Formula: C22H20F3N3O
• Molecular Weight: 399.42 g/mol
• Exact Mass: 399.16
• IUPAC Name: 6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• SMILES: CC1CCc2[nH]c3ccc(C(=O)N/N=C\c4cccc(C(F)(F)F)c4)cc3c2C1
• InChI: InChI=1S/C22H20F3N3O/c1-13-5-7-19-17(9-13)18-11-15(6-8-20(18)27-19)21(29)28-26-12-14-3-2-4-16(10-14)22(23,24)25/h2-4,6,8,10-13,27H,5,7,9H2,1H3,(H,28,29)/b26-12-
• InChIKey: JJPBXTKLPQTMMY-ZRGSRPPYSA-N
• XLogP: 5.08
• TPSA: 57.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.42
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?

The IUPAC name of 6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (CID 110511023) is 6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide.

What is the SMILES notation for 6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?

The canonical SMILES for 6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide is CC1CCc2[nH]c3ccc(C(=O)N/N=C\c4cccc(C(F)(F)F)c4)cc3c2C1.

What is the InChIKey of 6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?

The InChIKey is JJPBXTKLPQTMMY-ZRGSRPPYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-13-5-7-19-17(9-13)18-11-15(6-8-20(18)27-19)21(29)28-26-12-14-3-2-4-16(10-14)22(23,24)25/h2-4,6,8,10-13,27H,5,7,9H2,1H3,(H,28,29)/b26-12-.

What are the key properties of 6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?

6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide has a molecular weight of 399.42 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide is sourced from PubChem (CID 110511023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).