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

C33H38N4O4Si — CID 24869106

IUPAC(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)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(CCO)nn3)O[C@]3(C(=O)N(c4ccccc4)c4ccccc43)[C@H]2C)cc1
InChIInChI=1S/C33H38N4O4Si/c1-23-31(42(3,4)27-16-14-26(40-2)15-17-27)30(18-20-36-22-24(19-21-38)34-35-36)41-33(23)28-12-8-9-13-29(28)37(32(33)39)25-10-6-5-7-11-25/h5-17,22-23,30-31,38H,18-21H2,1-4H3/t23-,30+,31-,33+/m0/s1
InChIKeyAWBCIARACRRUOV-IPFAHYLUSA-N
MW582.78 g/mol
LogP4.81
Rot. Bonds9

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

(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 24869106) has the molecular formula C33H38N4O4Si and a molecular weight of 582.78 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one
PubChem CID24869106
Molecular FormulaC33H38N4O4Si
Molecular Weight582.78 g/mol
Exact Mass582.27
IUPAC Name(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)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(CCO)nn3)O[C@]3(C(=O)N(c4ccccc4)c4ccccc43)[C@H]2C)cc1
InChIInChI=1S/C33H38N4O4Si/c1-23-31(42(3,4)27-16-14-26(40-2)15-17-27)30(18-20-36-22-24(19-21-38)34-35-36)41-33(23)28-12-8-9-13-29(28)37(32(33)39)25-10-6-5-7-11-25/h5-17,22-23,30-31,38H,18-21H2,1-4H3/t23-,30+,31-,33+/m0/s1
InChIKeyAWBCIARACRRUOV-IPFAHYLUSA-N
XLogP4.81
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.78
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one (CID 24869106) is (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)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(CCO)nn3)O[C@]3(C(=O)N(c4ccccc4)c4ccccc43)[C@H]2C)cc1.
What is the InChIKey of (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one?
The InChIKey is AWBCIARACRRUOV-IPFAHYLUSA-N. The full InChI is InChI=1S/C33H38N4O4Si/c1-23-31(42(3,4)27-16-14-26(40-2)15-17-27)30(18-20-36-22-24(19-21-38)34-35-36)41-33(23)28-12-8-9-13-29(28)37(32(33)39)25-10-6-5-7-11-25/h5-17,22-23,30-31,38H,18-21H2,1-4H3/t23-,30+,31-,33+/m0/s1.
What are the key properties of (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one?
(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 582.78 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 24869106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).