methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate

C38H45FN4O7Si — CID 23984248

About methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate

methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23984248) has the molecular formula C38H45FN4O7Si and a molecular weight of 716.88 g/mol. Its IUPAC name is methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• PubChem CID: 23984248
• Molecular Formula: C38H45FN4O7Si
• Molecular Weight: 716.88 g/mol
• Exact Mass: 716.30
• IUPAC Name: methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@@]2(O[C@@H](CC(=O)N(CCO)Cc3ccccc3)[C@H]([Si](C)(C)F)[C@H]2C)c2cc(-n3[nH]c4ccccc4c3=O)ccc21
• InChI: InChI=1S/C38H45FN4O7Si/c1-25-35(51(3,4)39)32(23-33(45)41(20-21-44)24-26-12-6-5-7-13-26)50-38(25)29-22-27(43-36(47)28-14-8-9-15-30(28)40-43)17-18-31(29)42(37(38)48)19-11-10-16-34(46)49-2/h5-9,12-15,17-18,22,25,32,35,40,44H,10-11,16,19-21,23-24H2,1-4H3/t25-,32+,35-,38+/m1/s1
• InChIKey: RWUAENJMASMHKH-XBYGQDLZSA-N
• XLogP: 5.19
• TPSA: 134.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.88
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23984248) is methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

What is the SMILES notation for methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The canonical SMILES for methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@@]2(O[C@@H](CC(=O)N(CCO)Cc3ccccc3)[C@H]([Si](C)(C)F)[C@H]2C)c2cc(-n3[nH]c4ccccc4c3=O)ccc21.

What is the InChIKey of methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The InChIKey is RWUAENJMASMHKH-XBYGQDLZSA-N. The full InChI is InChI=1S/C38H45FN4O7Si/c1-25-35(51(3,4)39)32(23-33(45)41(20-21-44)24-26-12-6-5-7-13-26)50-38(25)29-22-27(43-36(47)28-14-8-9-15-30(28)40-43)17-18-31(29)42(37(38)48)19-11-10-16-34(46)49-2/h5-9,12-15,17-18,22,25,32,35,40,44H,10-11,16,19-21,23-24H2,1-4H3/t25-,32+,35-,38+/m1/s1.

What are the key properties of methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 716.88 g/mol, XLogP of 5.19, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23984248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).