3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-4-(2-trimethylsilylethynyl)indole-1-carboxamide

C31H30FN5O2Si — CID 70109523

About 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-4-(2-trimethylsilylethynyl)indole-1-carboxamide

3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-4-(2-trimethylsilylethynyl)indole-1-carboxamide (PubChem CID 70109523) has the molecular formula C31H30FN5O2Si and a molecular weight of 551.70 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-4-(2-trimethylsilylethynyl)indole-1-carboxamide.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-4-(2-trimethylsilylethynyl)indole-1-carboxamide
• PubChem CID: 70109523
• Molecular Formula: C31H30FN5O2Si
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.22
• IUPAC Name: 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-4-(2-trimethylsilylethynyl)indole-1-carboxamide
• SMILES: Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(C#C[Si](C)(C)C)c23)cc1F
• InChI: InChI=1S/C31H30FN5O2Si/c1-20-34-26-17-33-14-12-27(26)36(20)18-23-11-10-22(16-25(23)32)30(38)24-19-37(31(39)35(2)3)28-9-7-8-21(29(24)28)13-15-40(4,5)6/h7-12,14,16-17,19H,18H2,1-6H3
• InChIKey: OEHNLWKHKUEFTB-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 73.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-4-(2-trimethylsilylethynyl)indole-1-carboxamide?

The IUPAC name of 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-4-(2-trimethylsilylethynyl)indole-1-carboxamide (CID 70109523) is 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-4-(2-trimethylsilylethynyl)indole-1-carboxamide.

What is the SMILES notation for 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-4-(2-trimethylsilylethynyl)indole-1-carboxamide?

The canonical SMILES for 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-4-(2-trimethylsilylethynyl)indole-1-carboxamide is Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(C#C[Si](C)(C)C)c23)cc1F.

What is the InChIKey of 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-4-(2-trimethylsilylethynyl)indole-1-carboxamide?

The InChIKey is OEHNLWKHKUEFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O2Si/c1-20-34-26-17-33-14-12-27(26)36(20)18-23-11-10-22(16-25(23)32)30(38)24-19-37(31(39)35(2)3)28-9-7-8-21(29(24)28)13-15-40(4,5)6/h7-12,14,16-17,19H,18H2,1-6H3.

What are the key properties of 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-4-(2-trimethylsilylethynyl)indole-1-carboxamide?

3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-4-(2-trimethylsilylethynyl)indole-1-carboxamide has a molecular weight of 551.70 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-4-(2-trimethylsilylethynyl)indole-1-carboxamide is sourced from PubChem (CID 70109523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).