tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-cyanoethylamino)benzoate

C35H44F2N4O5 — CID 176939789

About tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-cyanoethylamino)benzoate

tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-cyanoethylamino)benzoate (PubChem CID 176939789) has the molecular formula C35H44F2N4O5 and a molecular weight of 638.76 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 3-(2-cyanoethylamino)benzoate.

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 3-(2-cyanoethylamino)benzoate
• PubChem CID: 176939789
• Molecular Formula: C35H44F2N4O5
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.33
• IUPAC Name: tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-cyanoethylamino)benzoate
• SMILES: COC(=O)c1cccc(NCCC#N)c1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC2(CC1)CC(F)(F)C2
• InChI: InChI=1S/C24H32F2N2O3.C11H12N2O2/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;1-15-11(14)9-4-2-5-10(8-9)13-7-3-6-12/h6,9,12H,7-8,10-11,13-15H2,1-5H3;2,4-5,8,13H,3,7H2,1H3
• InChIKey: UIKZIGUZTSUUMU-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 105.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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 3-(2-cyanoethylamino)benzoate?

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 3-(2-cyanoethylamino)benzoate (CID 176939789) is tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-cyanoethylamino)benzoate.

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 3-(2-cyanoethylamino)benzoate?

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 3-(2-cyanoethylamino)benzoate is COC(=O)c1cccc(NCCC#N)c1.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 3-(2-cyanoethylamino)benzoate?

The InChIKey is UIKZIGUZTSUUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N2O3.C11H12N2O2/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;1-15-11(14)9-4-2-5-10(8-9)13-7-3-6-12/h6,9,12H,7-8,10-11,13-15H2,1-5H3;2,4-5,8,13H,3,7H2,1H3.

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 3-(2-cyanoethylamino)benzoate?

tert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-cyanoethylamino)benzoate has a molecular weight of 638.76 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 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 3-(2-cyanoethylamino)benzoate is sourced from PubChem (CID 176939789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).