N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-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

C43H44BrFN4O5Si — CID 23984979

About N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-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-[3-[[(3R,3'R,4'S,5'R)-5-bromo-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 23984979) has the molecular formula C43H44BrFN4O5Si and a molecular weight of 823.84 g/mol. Its IUPAC name is N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-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-[3-[[(3R,3'R,4'S,5'R)-5-bromo-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: 23984979
• Molecular Formula: C43H44BrFN4O5Si
• Molecular Weight: 823.84 g/mol
• Exact Mass: 822.22
• IUPAC Name: N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-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(Cc1cccc(NC(=O)Cc3c[nH]c4ccccc34)c1)c1ccc(Br)cc12
• InChI: InChI=1S/C43H44BrFN4O5Si/c1-26-41(55(2,3)45)38(21-40(52)48-24-29-11-5-4-10-28(29)18-33(48)25-50)54-43(26)35-20-31(44)15-16-37(35)49(42(43)53)23-27-9-8-12-32(17-27)47-39(51)19-30-22-46-36-14-7-6-13-34(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+/m0/s1
• InChIKey: MWRVZRHHSSBKDY-WJVQAXSRSA-N
• XLogP: 7.77
• 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	823.84
LogP ≤ 5	7.77
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-[3-[[(3R,3'R,4'S,5'R)-5-bromo-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-[3-[[(3R,3'R,4'S,5'R)-5-bromo-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 23984979) is N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-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-[3-[[(3R,3'R,4'S,5'R)-5-bromo-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-[3-[[(3R,3'R,4'S,5'R)-5-bromo-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(Cc1cccc(NC(=O)Cc3c[nH]c4ccccc34)c1)c1ccc(Br)cc12.

What is the InChIKey of N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-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 MWRVZRHHSSBKDY-WJVQAXSRSA-N. The full InChI is InChI=1S/C43H44BrFN4O5Si/c1-26-41(55(2,3)45)38(21-40(52)48-24-29-11-5-4-10-28(29)18-33(48)25-50)54-43(26)35-20-31(44)15-16-37(35)49(42(43)53)23-27-9-8-12-32(17-27)47-39(51)19-30-22-46-36-14-7-6-13-34(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+/m0/s1.

What are the key properties of N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-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-[3-[[(3R,3'R,4'S,5'R)-5-bromo-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 823.84 g/mol, XLogP of 7.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-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 23984979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).