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

C37H43N5O6Si — CID 44511202

IUPAC(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(CCO)nn3)O[C@@]3(C(=O)N(Cc4cccc(N5CCOC5=O)c4)c4ccccc43)[C@@H]2C)cc1
InChIInChI=1S/C37H43N5O6Si/c1-25-34(49(3,4)30-14-12-29(46-2)13-15-30)33(16-18-40-24-27(17-20-43)38-39-40)48-37(25)31-10-5-6-11-32(31)42(35(37)44)23-26-8-7-9-28(22-26)41-19-21-47-36(41)45/h5-15,22,24-25,33-34,43H,16-21,23H2,1-4H3/t25-,33+,34-,37+/m1/s1
InChIKeyHMSQNPMOULJFRY-LOWDZQGASA-N
MW681.87 g/mol
LogP4.63
Rot. Bonds11

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

(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 44511202) has the molecular formula C37H43N5O6Si and a molecular weight of 681.87 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
PubChem CID44511202
Molecular FormulaC37H43N5O6Si
Molecular Weight681.87 g/mol
Exact Mass681.30
IUPAC Name(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(CCO)nn3)O[C@@]3(C(=O)N(Cc4cccc(N5CCOC5=O)c4)c4ccccc43)[C@@H]2C)cc1
InChIInChI=1S/C37H43N5O6Si/c1-25-34(49(3,4)30-14-12-29(46-2)13-15-30)33(16-18-40-24-27(17-20-43)38-39-40)48-37(25)31-10-5-6-11-32(31)42(35(37)44)23-26-8-7-9-28(22-26)41-19-21-47-36(41)45/h5-15,22,24-25,33-34,43H,16-21,23H2,1-4H3/t25-,33+,34-,37+/m1/s1
InChIKeyHMSQNPMOULJFRY-LOWDZQGASA-N
XLogP4.63
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.87
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 44511202) is (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-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(N5CCOC5=O)c4)c4ccccc43)[C@@H]2C)cc1.
What is the InChIKey of (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The InChIKey is HMSQNPMOULJFRY-LOWDZQGASA-N. The full InChI is InChI=1S/C37H43N5O6Si/c1-25-34(49(3,4)30-14-12-29(46-2)13-15-30)33(16-18-40-24-27(17-20-43)38-39-40)48-37(25)31-10-5-6-11-32(31)42(35(37)44)23-26-8-7-9-28(22-26)41-19-21-47-36(41)45/h5-15,22,24-25,33-34,43H,16-21,23H2,1-4H3/t25-,33+,34-,37+/m1/s1.
What are the key properties of (3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 681.87 g/mol, XLogP of 4.63, 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)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 44511202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).