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

C34H39N5O6Si — CID 23845612

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

(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one (PubChem CID 23845612) has the molecular formula C34H39N5O6Si and a molecular weight of 641.80 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23845612
• Molecular Formula: C34H39N5O6Si
• Molecular Weight: 641.80 g/mol
• Exact Mass: 641.27
• IUPAC Name: (3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[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(Cc4ccccc4)c4ccc([N+](=O)[O-])cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C34H39N5O6Si/c1-23-32(46(3,4)28-13-11-27(44-2)12-14-28)31(16-18-37-22-25(17-19-40)35-36-37)45-34(23)29-20-26(39(42)43)10-15-30(29)38(33(34)41)21-24-8-6-5-7-9-24/h5-15,20,22-23,31-32,40H,16-19,21H2,1-4H3/t23-,31+,32-,34+/m1/s1
• InChIKey: MXLNMJUJPINGSN-QWDHHWMXSA-N
• XLogP: 4.58
• TPSA: 132.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.80
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one (CID 23845612) is (3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[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(Cc4ccccc4)c4ccc([N+](=O)[O-])cc43)[C@@H]2C)cc1.

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

The InChIKey is MXLNMJUJPINGSN-QWDHHWMXSA-N. The full InChI is InChI=1S/C34H39N5O6Si/c1-23-32(46(3,4)28-13-11-27(44-2)12-14-28)31(16-18-37-22-25(17-19-40)35-36-37)45-34(23)29-20-26(39(42)43)10-15-30(29)38(33(34)41)21-24-8-6-5-7-9-24/h5-15,20,22-23,31-32,40H,16-19,21H2,1-4H3/t23-,31+,32-,34+/m1/s1.

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

(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one has a molecular weight of 641.80 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23845612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).