1-[(4-azidophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide

C25H20F3N5O2 — CID 146592702

About 1-[(4-azidophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide

1-[(4-azidophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide (PubChem CID 146592702) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 1-[(4-azidophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-azidophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
• PubChem CID: 146592702
• Molecular Formula: C25H20F3N5O2
• Molecular Weight: 479.46 g/mol
• Exact Mass: 479.16
• IUPAC Name: 1-[(4-azidophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
• SMILES: CC1(C)C(=O)N(Cc2ccc(N=[N+]=[N-])cc2)c2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc21
• InChI: InChI=1S/C25H20F3N5O2/c1-25(2)19-8-5-15(23(34)30-12-18-20(27)10-16(26)11-21(18)28)9-22(19)33(24(25)35)13-14-3-6-17(7-4-14)31-32-29/h3-11H,12-13H2,1-2H3,(H,30,34)
• InChIKey: KXEUXIOFTKSQSJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 98.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.46
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-azidophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?

The IUPAC name of 1-[(4-azidophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide (CID 146592702) is 1-[(4-azidophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide.

What is the SMILES notation for 1-[(4-azidophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?

The canonical SMILES for 1-[(4-azidophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide is CC1(C)C(=O)N(Cc2ccc(N=[N+]=[N-])cc2)c2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc21.

What is the InChIKey of 1-[(4-azidophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?

The InChIKey is KXEUXIOFTKSQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c1-25(2)19-8-5-15(23(34)30-12-18-20(27)10-16(26)11-21(18)28)9-22(19)33(24(25)35)13-14-3-6-17(7-4-14)31-32-29/h3-11H,12-13H2,1-2H3,(H,30,34).

What are the key properties of 1-[(4-azidophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide?

1-[(4-azidophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide has a molecular weight of 479.46 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-azidophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide is sourced from PubChem (CID 146592702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).