(3S,3'S,4'R,5'S)-7-bromo-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one

C30H39BrN2O5Si — CID 23748730

IUPAC(3S,3'S,4'R,5'S)-7-bromo-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3CCC[C@H]3CO)O[C@@]3(C(=O)N(C)c4c(Br)cc(C)cc43)[C@@H]2C)cc1
InChIInChI=1S/C30H39BrN2O5Si/c1-18-14-23-27(24(31)15-18)32(3)29(36)30(23)19(2)28(39(5,6)22-11-9-21(37-4)10-12-22)25(38-30)16-26(35)33-13-7-8-20(33)17-34/h9-12,14-15,19-20,25,28,34H,7-8,13,16-17H2,1-6H3/t19-,20+,25+,28-,30+/m1/s1
InChIKeyMDXPUVBPQQCXQH-IHZJDPGQSA-N
MW615.64 g/mol
LogP4.33
Rot. Bonds6

About (3S,3'S,4'R,5'S)-7-bromo-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23748730) has the molecular formula C30H39BrN2O5Si and a molecular weight of 615.64 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-7-bromo-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one
PubChem CID23748730
Molecular FormulaC30H39BrN2O5Si
Molecular Weight615.64 g/mol
Exact Mass614.18
IUPAC Name(3S,3'S,4'R,5'S)-7-bromo-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3CCC[C@H]3CO)O[C@@]3(C(=O)N(C)c4c(Br)cc(C)cc43)[C@@H]2C)cc1
InChIInChI=1S/C30H39BrN2O5Si/c1-18-14-23-27(24(31)15-18)32(3)29(36)30(23)19(2)28(39(5,6)22-11-9-21(37-4)10-12-22)25(38-30)16-26(35)33-13-7-8-20(33)17-34/h9-12,14-15,19-20,25,28,34H,7-8,13,16-17H2,1-6H3/t19-,20+,25+,28-,30+/m1/s1
InChIKeyMDXPUVBPQQCXQH-IHZJDPGQSA-N
XLogP4.33
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.64
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,3'S,4'R,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23844846
(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23928451
(3R,3'R,4'S,5'R)-1-benzyl-5-bromo-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23816901
N-[(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-N-phenylformamide
CID 23815751
N-[(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
CID 23844442
(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23788066
(2R)-N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide
CID 23957520
(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23748760
(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(3-oxo-1H-indazol-2-yl)-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23758365
(3S,3'S,4'R,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23759390
(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1-[[4-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23787511
(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-3,4-dihydroquinolin-1-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23759452

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-7-bromo-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one (CID 23748730) is (3S,3'S,4'R,5'S)-7-bromo-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3CCC[C@H]3CO)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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one?
The InChIKey is MDXPUVBPQQCXQH-IHZJDPGQSA-N. The full InChI is InChI=1S/C30H39BrN2O5Si/c1-18-14-23-27(24(31)15-18)32(3)29(36)30(23)19(2)28(39(5,6)22-11-9-21(37-4)10-12-22)25(38-30)16-26(35)33-13-7-8-20(33)17-34/h9-12,14-15,19-20,25,28,34H,7-8,13,16-17H2,1-6H3/t19-,20+,25+,28-,30+/m1/s1.
What are the key properties of (3S,3'S,4'R,5'S)-7-bromo-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 615.64 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R,5'S)-7-bromo-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23748730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).