2-methoxyacetaldehyde;methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1-methylindol-6-yl)pyridine-2-carboxylate

C39H36Cl2F4N6O7 — CID 145046187

About 2-methoxyacetaldehyde;methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1-methylindol-6-yl)pyridine-2-carboxylate

2-methoxyacetaldehyde;methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1-methylindol-6-yl)pyridine-2-carboxylate (PubChem CID 145046187) has the molecular formula C39H36Cl2F4N6O7 and a molecular weight of 847.65 g/mol. Its IUPAC name is 2-methoxyacetaldehyde;methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1-methylindol-6-yl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyacetaldehyde;methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1-methylindol-6-yl)pyridine-2-carboxylate
• PubChem CID: 145046187
• Molecular Formula: C39H36Cl2F4N6O7
• Molecular Weight: 847.65 g/mol
• Exact Mass: 846.20
• IUPAC Name: 2-methoxyacetaldehyde;methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1-methylindol-6-yl)pyridine-2-carboxylate
• SMILES: COC(=O)c1nc(-c2ccc3ccn(C(=O)C(C)(C)C)c3c2F)c(F)c(N)c1Cl.COC(=O)c1nc(-c2ccc3ccn(C)c3c2F)c(F)c(N)c1Cl.COCC=O
• InChI: InChI=1S/C20H18ClF2N3O3.C16H12ClF2N3O2.C3H6O2/c1-20(2,3)19(28)26-8-7-9-5-6-10(12(22)17(9)26)15-13(23)14(24)11(21)16(25-15)18(27)29-4;1-22-6-5-7-3-4-8(10(18)15(7)22)13-11(19)12(20)9(17)14(21-13)16(23)24-2;1-5-3-2-4/h5-8H,1-4H3,(H2,24,25);3-6H,1-2H3,(H2,20,21);2H,3H2,1H3
• InChIKey: JIBVYYZDPCPLJO-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 183.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.65
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyacetaldehyde;methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1-methylindol-6-yl)pyridine-2-carboxylate?

The IUPAC name of 2-methoxyacetaldehyde;methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1-methylindol-6-yl)pyridine-2-carboxylate (CID 145046187) is 2-methoxyacetaldehyde;methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1-methylindol-6-yl)pyridine-2-carboxylate.

What is the SMILES notation for 2-methoxyacetaldehyde;methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1-methylindol-6-yl)pyridine-2-carboxylate?

The canonical SMILES for 2-methoxyacetaldehyde;methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1-methylindol-6-yl)pyridine-2-carboxylate is COC(=O)c1nc(-c2ccc3ccn(C(=O)C(C)(C)C)c3c2F)c(F)c(N)c1Cl.COC(=O)c1nc(-c2ccc3ccn(C)c3c2F)c(F)c(N)c1Cl.COCC=O.

What is the InChIKey of 2-methoxyacetaldehyde;methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1-methylindol-6-yl)pyridine-2-carboxylate?

The InChIKey is JIBVYYZDPCPLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O3.C16H12ClF2N3O2.C3H6O2/c1-20(2,3)19(28)26-8-7-9-5-6-10(12(22)17(9)26)15-13(23)14(24)11(21)16(25-15)18(27)29-4;1-22-6-5-7-3-4-8(10(18)15(7)22)13-11(19)12(20)9(17)14(21-13)16(23)24-2;1-5-3-2-4/h5-8H,1-4H3,(H2,24,25);3-6H,1-2H3,(H2,20,21);2H,3H2,1H3.

What are the key properties of 2-methoxyacetaldehyde;methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1-methylindol-6-yl)pyridine-2-carboxylate?

2-methoxyacetaldehyde;methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1-methylindol-6-yl)pyridine-2-carboxylate has a molecular weight of 847.65 g/mol, XLogP of 8.06, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyacetaldehyde;methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1-methylindol-6-yl)pyridine-2-carboxylate is sourced from PubChem (CID 145046187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).