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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-cyanoethylamino)benzoate
SMILESCOC(=O)c1cccc(NCCC#N)c1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC2(CC1)CC(F)(F)C2
InChIInChI=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
InChIKeyUIKZIGUZTSUUMU-UHFFFAOYSA-N
MW638.76 g/mol
LogP7.55
Rot. Bonds7

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 NameTert-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 CID176939789
Molecular FormulaC35H44F2N4O5
Molecular Weight638.76 g/mol
Exact Mass638.33
IUPAC Nametert-butyl 4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methylindole-1-carboxylate;methyl 3-(2-cyanoethylamino)benzoate
SMILESCOC(=O)c1cccc(NCCC#N)c1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCC2(CC1)CC(F)(F)C2
InChIInChI=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
InChIKeyUIKZIGUZTSUUMU-UHFFFAOYSA-N
XLogP7.55
TPSA105.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).

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