4-amino-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide

C36H41FN6O4Si — CID 23786697

About 4-amino-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide

4-amino-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide (PubChem CID 23786697) has the molecular formula C36H41FN6O4Si and a molecular weight of 668.85 g/mol. Its IUPAC name is 4-amino-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide
• PubChem CID: 23786697
• Molecular Formula: C36H41FN6O4Si
• Molecular Weight: 668.85 g/mol
• Exact Mass: 668.29
• IUPAC Name: 4-amino-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide
• SMILES: C=CCN1C(=O)[C@]2(O[C@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(NC(=O)c3ccc(N)cc3)ccc21
• InChI: InChI=1S/C36H41FN6O4Si/c1-5-18-43-31-16-15-27(39-34(45)25-11-13-26(38)14-12-25)20-29(31)36(35(43)46)23(2)33(48(3,4)37)32(47-36)17-19-42-21-30(40-41-42)28(22-44)24-9-7-6-8-10-24/h5-16,20-21,23,28,32-33,44H,1,17-19,22,38H2,2-4H3,(H,39,45)/t23-,28?,32+,33-,36+/m0/s1
• InChIKey: FOLRHIGGCCDPAV-YRJRSPQRSA-N
• XLogP: 5.63
• TPSA: 135.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.85
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide?

The IUPAC name of 4-amino-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide (CID 23786697) is 4-amino-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide.

What is the SMILES notation for 4-amino-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide?

The canonical SMILES for 4-amino-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide is C=CCN1C(=O)[C@]2(O[C@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(NC(=O)c3ccc(N)cc3)ccc21.

What is the InChIKey of 4-amino-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide?

The InChIKey is FOLRHIGGCCDPAV-YRJRSPQRSA-N. The full InChI is InChI=1S/C36H41FN6O4Si/c1-5-18-43-31-16-15-27(39-34(45)25-11-13-26(38)14-12-25)20-29(31)36(35(43)46)23(2)33(48(3,4)37)32(47-36)17-19-42-21-30(40-41-42)28(22-44)24-9-7-6-8-10-24/h5-16,20-21,23,28,32-33,44H,1,17-19,22,38H2,2-4H3,(H,39,45)/t23-,28?,32+,33-,36+/m0/s1.

What are the key properties of 4-amino-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide?

4-amino-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide has a molecular weight of 668.85 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide is sourced from PubChem (CID 23786697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).