tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 6-(dimethylamino)pyridine-2-carboxylate

C33H44F2N4O5 — CID 176939615

About tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 6-(dimethylamino)pyridine-2-carboxylate

tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 6-(dimethylamino)pyridine-2-carboxylate (PubChem CID 176939615) has the molecular formula C33H44F2N4O5 and a molecular weight of 614.73 g/mol. Its IUPAC name is tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 6-(dimethylamino)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 6-(dimethylamino)pyridine-2-carboxylate
• PubChem CID: 176939615
• Molecular Formula: C33H44F2N4O5
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.33
• IUPAC Name: tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 6-(dimethylamino)pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(N(C)C)n1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC2(CC1)CC(F)(F)C2
• InChI: InChI=1S/C24H32F2N2O3.C9H12N2O2/c1-16-12-19(30-5)18(13-27-10-7-23(8-11-27)14-24(25,26)15-23)17-6-9-28(20(16)17)21(29)31-22(2,3)4;1-11(2)8-6-4-5-7(10-8)9(12)13-3/h6,9,12H,7-8,10-11,13-15H2,1-5H3;4-6H,1-3H3
• InChIKey: WESYRMWMCKLWMN-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 86.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 6-(dimethylamino)pyridine-2-carboxylate?

The IUPAC name of tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 6-(dimethylamino)pyridine-2-carboxylate (CID 176939615) is tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 6-(dimethylamino)pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 6-(dimethylamino)pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 6-(dimethylamino)pyridine-2-carboxylate is COC(=O)c1cccc(N(C)C)n1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC2(CC1)CC(F)(F)C2.

What is the InChIKey of tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 6-(dimethylamino)pyridine-2-carboxylate?

The InChIKey is WESYRMWMCKLWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N2O3.C9H12N2O2/c1-16-12-19(30-5)18(13-27-10-7-23(8-11-27)14-24(25,26)15-23)17-6-9-28(20(16)17)21(29)31-22(2,3)4;1-11(2)8-6-4-5-7(10-8)9(12)13-3/h6,9,12H,7-8,10-11,13-15H2,1-5H3;4-6H,1-3H3.

What are the key properties of tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 6-(dimethylamino)pyridine-2-carboxylate?

tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 6-(dimethylamino)pyridine-2-carboxylate has a molecular weight of 614.73 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 6-(dimethylamino)pyridine-2-carboxylate is sourced from PubChem (CID 176939615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).