(3S,3'S,4'R,5'S)-7-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one

C29H37BrN4O4Si — CID 24869094

IUPAC(3S,3'S,4'R,5'S)-7-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(CCO)nn3)O[C@@]3(C(=O)N(C)c4c(Br)cc(C)cc43)[C@@H]2C)cc1
InChIInChI=1S/C29H37BrN4O4Si/c1-18-15-23-26(24(30)16-18)33(3)28(36)29(23)19(2)27(39(5,6)22-9-7-21(37-4)8-10-22)25(38-29)11-13-34-17-20(12-14-35)31-32-34/h7-10,15-17,19,25,27,35H,11-14H2,1-6H3/t19-,25+,27-,29+/m1/s1
InChIKeyJHFBKOXBENMWRE-LQTQAINMSA-N
MW613.63 g/mol
LogP4.18
Rot. Bonds8

About (3S,3'S,4'R,5'S)-7-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-7-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 24869094) has the molecular formula C29H37BrN4O4Si and a molecular weight of 613.63 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-7-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'R,5'S)-7-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one
PubChem CID24869094
Molecular FormulaC29H37BrN4O4Si
Molecular Weight613.63 g/mol
Exact Mass612.18
IUPAC Name(3S,3'S,4'R,5'S)-7-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(CCO)nn3)O[C@@]3(C(=O)N(C)c4c(Br)cc(C)cc43)[C@@H]2C)cc1
InChIInChI=1S/C29H37BrN4O4Si/c1-18-15-23-26(24(30)16-18)33(3)28(36)29(23)19(2)27(39(5,6)22-9-7-21(37-4)8-10-22)25(38-29)11-13-34-17-20(12-14-35)31-32-34/h7-10,15-17,19,25,27,35H,11-14H2,1-6H3/t19-,25+,27-,29+/m1/s1
InChIKeyJHFBKOXBENMWRE-LQTQAINMSA-N
XLogP4.18
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.63
LogP ≤ 54.18
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)-7-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[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)-7-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3S,3'S,4'R,5'S)-7-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one (CID 24869094) is (3S,3'S,4'R,5'S)-7-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3S,3'S,4'R,5'S)-7-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3S,3'S,4'R,5'S)-7-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[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(C)c4c(Br)cc(C)cc43)[C@@H]2C)cc1.
What is the InChIKey of (3S,3'S,4'R,5'S)-7-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one?
The InChIKey is JHFBKOXBENMWRE-LQTQAINMSA-N. The full InChI is InChI=1S/C29H37BrN4O4Si/c1-18-15-23-26(24(30)16-18)33(3)28(36)29(23)19(2)27(39(5,6)22-9-7-21(37-4)8-10-22)25(38-29)11-13-34-17-20(12-14-35)31-32-34/h7-10,15-17,19,25,27,35H,11-14H2,1-6H3/t19-,25+,27-,29+/m1/s1.
What are the key properties of (3S,3'S,4'R,5'S)-7-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one?
(3S,3'S,4'R,5'S)-7-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 613.63 g/mol, XLogP of 4.18, 8 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)-7-bromo-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 24869094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).