4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide

C34H39BrN6O5Si — CID 23873280

About 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide

4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide (PubChem CID 23873280) has the molecular formula C34H39BrN6O5Si and a molecular weight of 719.71 g/mol. Its IUPAC name is 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
• PubChem CID: 23873280
• Molecular Formula: C34H39BrN6O5Si
• Molecular Weight: 719.71 g/mol
• Exact Mass: 718.19
• IUPAC Name: 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
• SMILES: C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CCn2cc(CCO)nn2)O[C@]12C(=O)N(Cc1cccc(NC(=O)c3ccc(N)cc3)c1)c1ccc(Br)cc12
• InChI: InChI=1S/C34H39BrN6O5Si/c1-21-31(47(2,3)45)30(13-15-40-20-27(14-16-42)38-39-40)46-34(21)28-18-24(35)9-12-29(28)41(33(34)44)19-22-5-4-6-26(17-22)37-32(43)23-7-10-25(36)11-8-23/h4-12,17-18,20-21,30-31,42,45H,13-16,19,36H2,1-3H3,(H,37,43)/t21-,30+,31-,34+/m0/s1
• InChIKey: IKSSOCNZGFNDCC-JTDKONCUSA-N
• XLogP: 4.84
• TPSA: 155.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.71
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide?

The IUPAC name of 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide (CID 23873280) is 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide.

What is the SMILES notation for 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide?

The canonical SMILES for 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide is C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CCn2cc(CCO)nn2)O[C@]12C(=O)N(Cc1cccc(NC(=O)c3ccc(N)cc3)c1)c1ccc(Br)cc12.

What is the InChIKey of 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide?

The InChIKey is IKSSOCNZGFNDCC-JTDKONCUSA-N. The full InChI is InChI=1S/C34H39BrN6O5Si/c1-21-31(47(2,3)45)30(13-15-40-20-27(14-16-42)38-39-40)46-34(21)28-18-24(35)9-12-29(28)41(33(34)44)19-22-5-4-6-26(17-22)37-32(43)23-7-10-25(36)11-8-23/h4-12,17-18,20-21,30-31,42,45H,13-16,19,36H2,1-3H3,(H,37,43)/t21-,30+,31-,34+/m0/s1.

What are the key properties of 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide?

4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide has a molecular weight of 719.71 g/mol, XLogP of 4.84, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 23873280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).