N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-1-[[4-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

C42H44FN5O7Si — CID 23901579

About N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-1-[[4-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-1-[[4-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23901579) has the molecular formula C42H44FN5O7Si and a molecular weight of 777.93 g/mol. Its IUPAC name is N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-1-[[4-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-1-[[4-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 23901579
• Molecular Formula: C42H44FN5O7Si
• Molecular Weight: 777.93 g/mol
• Exact Mass: 777.30
• IUPAC Name: N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-1-[[4-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(Cc1ccc(NC(=O)Cc3c[nH]c4ccccc34)cc1)c1ccc([N+](=O)[O-])cc12
• InChI: InChI=1S/C42H44FN5O7Si/c1-27-40(56(2,3)43)37(23-39(51)46(19-20-49)25-28-9-5-4-6-10-28)55-42(27)34-22-32(48(53)54)17-18-36(34)47(41(42)52)26-29-13-15-31(16-14-29)45-38(50)21-30-24-44-35-12-8-7-11-33(30)35/h4-18,22,24,27,37,40,44,49H,19-21,23,25-26H2,1-3H3,(H,45,50)/t27-,37+,40-,42+/m1/s1
• InChIKey: FQCDYBGWWXCDQA-GIPSTDBBSA-N
• XLogP: 6.99
• TPSA: 158.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.93
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-1-[[4-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-1-[[4-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23901579) is N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-1-[[4-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-1-[[4-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-1-[[4-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(Cc1ccc(NC(=O)Cc3c[nH]c4ccccc34)cc1)c1ccc([N+](=O)[O-])cc12.

What is the InChIKey of N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-1-[[4-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is FQCDYBGWWXCDQA-GIPSTDBBSA-N. The full InChI is InChI=1S/C42H44FN5O7Si/c1-27-40(56(2,3)43)37(23-39(51)46(19-20-49)25-28-9-5-4-6-10-28)55-42(27)34-22-32(48(53)54)17-18-36(34)47(41(42)52)26-29-13-15-31(16-14-29)45-38(50)21-30-24-44-35-12-8-7-11-33(30)35/h4-18,22,24,27,37,40,44,49H,19-21,23,25-26H2,1-3H3,(H,45,50)/t27-,37+,40-,42+/m1/s1.

What are the key properties of N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-1-[[4-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-1-[[4-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 777.93 g/mol, XLogP of 6.99, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-1-[[4-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23901579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).