N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide

C40H42N4O7Si — CID 23816955

About N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-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'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (PubChem CID 23816955) has the molecular formula C40H42N4O7Si and a molecular weight of 718.88 g/mol. Its IUPAC name is N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-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'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 23816955
• Molecular Formula: C40H42N4O7Si
• Molecular Weight: 718.88 g/mol
• Exact Mass: 718.28
• IUPAC Name: N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4ccc(NC(=O)Cc5c[nH]c6ccccc56)cc4)c4ccc([N+](=O)[O-])cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C40H42N4O7Si/c1-25-38(52(3,4)31-16-14-30(50-2)15-17-31)36(19-20-45)51-40(25)33-22-29(44(48)49)13-18-35(33)43(39(40)47)24-26-9-11-28(12-10-26)42-37(46)21-27-23-41-34-8-6-5-7-32(27)34/h5-18,22-23,25,36,38,41,45H,19-21,24H2,1-4H3,(H,42,46)/t25-,36+,38-,40+/m1/s1
• InChIKey: SUGSYJBLKHBSAK-HPHUJLJBSA-N
• XLogP: 6.41
• TPSA: 147.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.88
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-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'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (CID 23816955) is N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-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'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-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'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is COc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4ccc(NC(=O)Cc5c[nH]c6ccccc56)cc4)c4ccc([N+](=O)[O-])cc43)[C@@H]2C)cc1.

What is the InChIKey of N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The InChIKey is SUGSYJBLKHBSAK-HPHUJLJBSA-N. The full InChI is InChI=1S/C40H42N4O7Si/c1-25-38(52(3,4)31-16-14-30(50-2)15-17-31)36(19-20-45)51-40(25)33-22-29(44(48)49)13-18-35(33)43(39(40)47)24-26-9-11-28(12-10-26)42-37(46)21-27-23-41-34-8-6-5-7-32(27)34/h5-18,22-23,25,36,38,41,45H,19-21,24H2,1-4H3,(H,42,46)/t25-,36+,38-,40+/m1/s1.

What are the key properties of N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-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'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 718.88 g/mol, XLogP of 6.41, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 23816955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).