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

C43H44ClFN4O5Si — CID 23759358

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

N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (PubChem CID 23759358) has the molecular formula C43H44ClFN4O5Si and a molecular weight of 779.39 g/mol. Its IUPAC name is N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 23759358
• Molecular Formula: C43H44ClFN4O5Si
• Molecular Weight: 779.39 g/mol
• Exact Mass: 778.28
• IUPAC Name: N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]12C(=O)N(Cc1ccc(NC(=O)Cc3c[nH]c4ccccc34)cc1)c1ccc(Cl)cc12
• InChI: InChI=1S/C43H44ClFN4O5Si/c1-26-41(55(2,3)45)38(21-40(52)48-24-29-9-5-4-8-28(29)18-33(48)25-50)54-43(26)35-20-31(44)14-17-37(35)49(42(43)53)23-27-12-15-32(16-13-27)47-39(51)19-30-22-46-36-11-7-6-10-34(30)36/h4-17,20,22,26,33,38,41,46,50H,18-19,21,23-25H2,1-3H3,(H,47,51)/t26-,33+,38+,41-,43+/m1/s1
• InChIKey: WVAUEUZJXOADAR-PFHJCWNNSA-N
• XLogP: 7.66
• TPSA: 114.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.39
LogP ≤ 5	7.66
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-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The IUPAC name of N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (CID 23759358) is N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

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

The canonical SMILES for N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]12C(=O)N(Cc1ccc(NC(=O)Cc3c[nH]c4ccccc34)cc1)c1ccc(Cl)cc12.

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

The InChIKey is WVAUEUZJXOADAR-PFHJCWNNSA-N. The full InChI is InChI=1S/C43H44ClFN4O5Si/c1-26-41(55(2,3)45)38(21-40(52)48-24-29-9-5-4-8-28(29)18-33(48)25-50)54-43(26)35-20-31(44)14-17-37(35)49(42(43)53)23-27-12-15-32(16-13-27)47-39(51)19-30-22-46-36-11-7-6-10-34(30)36/h4-17,20,22,26,33,38,41,46,50H,18-19,21,23-25H2,1-3H3,(H,47,51)/t26-,33+,38+,41-,43+/m1/s1.

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

N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 779.39 g/mol, XLogP of 7.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 23759358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).