(3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C42H43BrN6O5Si — CID 23816716

About (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23816716) has the molecular formula C42H43BrN6O5Si and a molecular weight of 819.83 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23816716
• Molecular Formula: C42H43BrN6O5Si
• Molecular Weight: 819.83 g/mol
• Exact Mass: 818.22
• IUPAC Name: (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(CCO)nn3)O[C@]3(C(=O)N(Cc4cccc(-n5ncc6ccccc6c5=O)c4)c4ccc(Br)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C42H43BrN6O5Si/c1-27-39(55(3,4)34-15-13-33(53-2)14-16-34)38(18-20-47-26-31(19-21-50)45-46-47)54-42(27)36-23-30(43)12-17-37(36)48(41(42)52)25-28-8-7-10-32(22-28)49-40(51)35-11-6-5-9-29(35)24-44-49/h5-17,22-24,26-27,38-39,50H,18-21,25H2,1-4H3/t27-,38+,39-,42+/m0/s1
• InChIKey: YXGLCVOXMSNNCI-KQMRPMGESA-N
• XLogP: 6.14
• TPSA: 124.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.83
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23816716) is (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(CCO)nn3)O[C@]3(C(=O)N(Cc4cccc(-n5ncc6ccccc6c5=O)c4)c4ccc(Br)cc43)[C@H]2C)cc1.

What is the InChIKey of (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is YXGLCVOXMSNNCI-KQMRPMGESA-N. The full InChI is InChI=1S/C42H43BrN6O5Si/c1-27-39(55(3,4)34-15-13-33(53-2)14-16-34)38(18-20-47-26-31(19-21-50)45-46-47)54-42(27)36-23-30(43)12-17-37(36)48(41(42)52)25-28-8-7-10-32(22-28)49-40(51)35-11-6-5-9-29(35)24-44-49/h5-17,22-24,26-27,38-39,50H,18-21,25H2,1-4H3/t27-,38+,39-,42+/m0/s1.

What are the key properties of (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

(3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 819.83 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-5-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23816716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).