(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one

C39H41ClN4O4Si — CID 23787089

IUPAC(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(C(CO)c4ccccc4)nn3)O[C@@]3(C(=O)N(c4ccccc4)c4ccc(Cl)cc43)[C@@H]2C)cc1
InChIInChI=1S/C39H41ClN4O4Si/c1-26-37(49(3,4)31-18-16-30(47-2)17-19-31)36(21-22-43-24-34(41-42-43)32(25-45)27-11-7-5-8-12-27)48-39(26)33-23-28(40)15-20-35(33)44(38(39)46)29-13-9-6-10-14-29/h5-20,23-24,26,32,36-37,45H,21-22,25H2,1-4H3/t26-,32?,36+,37-,39+/m1/s1
InChIKeyXONCHMXMJBDOLU-FYPBDQNSSA-N
MW693.32 g/mol
LogP7.05
Rot. Bonds10

About (3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23787089) has the molecular formula C39H41ClN4O4Si and a molecular weight of 693.32 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one
PubChem CID23787089
Molecular FormulaC39H41ClN4O4Si
Molecular Weight693.32 g/mol
Exact Mass692.26
IUPAC Name(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(C(CO)c4ccccc4)nn3)O[C@@]3(C(=O)N(c4ccccc4)c4ccc(Cl)cc43)[C@@H]2C)cc1
InChIInChI=1S/C39H41ClN4O4Si/c1-26-37(49(3,4)31-18-16-30(47-2)17-19-31)36(21-22-43-24-34(41-42-43)32(25-45)27-11-7-5-8-12-27)48-39(26)33-23-28(40)15-20-35(33)44(38(39)46)29-13-9-6-10-14-29/h5-20,23-24,26,32,36-37,45H,21-22,25H2,1-4H3/t26-,32?,36+,37-,39+/m1/s1
InChIKeyXONCHMXMJBDOLU-FYPBDQNSSA-N
XLogP7.05
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.32
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[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-chloro-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one (CID 23787089) is (3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(C(CO)c4ccccc4)nn3)O[C@@]3(C(=O)N(c4ccccc4)c4ccc(Cl)cc43)[C@@H]2C)cc1.
What is the InChIKey of (3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one?
The InChIKey is XONCHMXMJBDOLU-FYPBDQNSSA-N. The full InChI is InChI=1S/C39H41ClN4O4Si/c1-26-37(49(3,4)31-18-16-30(47-2)17-19-31)36(21-22-43-24-34(41-42-43)32(25-45)27-11-7-5-8-12-27)48-39(26)33-23-28(40)15-20-35(33)44(38(39)46)29-13-9-6-10-14-29/h5-20,23-24,26,32,36-37,45H,21-22,25H2,1-4H3/t26-,32?,36+,37-,39+/m1/s1.
What are the key properties of (3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one?
(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 693.32 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23787089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).