N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide

C38H43FN4O5Si — CID 23985387

About N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide

N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide (PubChem CID 23985387) has the molecular formula C38H43FN4O5Si and a molecular weight of 682.87 g/mol. Its IUPAC name is N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 23985387
• Molecular Formula: C38H43FN4O5Si
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.30
• IUPAC Name: N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N2CCC[C@H]2CO)O[C@@]12C(=O)N(Cc1ccccc1)c1ccc(NC(=O)Cc3c[nH]c4ccccc34)cc12
• InChI: InChI=1S/C38H43FN4O5Si/c1-24-36(49(2,3)39)33(20-35(46)42-17-9-12-28(42)23-44)48-38(24)30-19-27(41-34(45)18-26-21-40-31-14-8-7-13-29(26)31)15-16-32(30)43(37(38)47)22-25-10-5-4-6-11-25/h4-8,10-11,13-16,19,21,24,28,33,36,40,44H,9,12,17-18,20,22-23H2,1-3H3,(H,41,45)/t24-,28+,33+,36-,38+/m1/s1
• InChIKey: PVVFEMOWIIZKKP-JCOFLMTFSA-N
• XLogP: 6.04
• TPSA: 114.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide (CID 23985387) is N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide.

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

The canonical SMILES for N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N2CCC[C@H]2CO)O[C@@]12C(=O)N(Cc1ccccc1)c1ccc(NC(=O)Cc3c[nH]c4ccccc34)cc12.

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

The InChIKey is PVVFEMOWIIZKKP-JCOFLMTFSA-N. The full InChI is InChI=1S/C38H43FN4O5Si/c1-24-36(49(2,3)39)33(20-35(46)42-17-9-12-28(42)23-44)48-38(24)30-19-27(41-34(45)18-26-21-40-31-14-8-7-13-29(26)31)15-16-32(30)43(37(38)47)22-25-10-5-4-6-11-25/h4-8,10-11,13-16,19,21,24,28,33,36,40,44H,9,12,17-18,20,22-23H2,1-3H3,(H,41,45)/t24-,28+,33+,36-,38+/m1/s1.

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

N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 682.87 g/mol, XLogP of 6.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 23985387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).