(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

C35H41BrN2O5Si — CID 23816901

IUPAC(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
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3CCC[C@H]3CO)O[C@]3(C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)[C@H]2C)cc1
InChIInChI=1S/C35H41BrN2O5Si/c1-23-33(44(3,4)28-15-13-27(42-2)14-16-28)31(20-32(40)37-18-8-11-26(37)22-39)43-35(23)29-19-25(36)12-17-30(29)38(34(35)41)21-24-9-6-5-7-10-24/h5-7,9-10,12-17,19,23,26,31,33,39H,8,11,18,20-22H2,1-4H3/t23-,26-,31+,33-,35+/m0/s1
InChIKeyDBPGCWRKFOZPPU-JFHKKPBKSA-N
MW677.71 g/mol
LogP5.59
Rot. Bonds8

About (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

(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 (PubChem CID 23816901) has the molecular formula C35H41BrN2O5Si and a molecular weight of 677.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23816901
Molecular FormulaC35H41BrN2O5Si
Molecular Weight677.71 g/mol
Exact Mass676.20
IUPAC Name(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
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3CCC[C@H]3CO)O[C@]3(C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)[C@H]2C)cc1
InChIInChI=1S/C35H41BrN2O5Si/c1-23-33(44(3,4)28-15-13-27(42-2)14-16-28)31(20-32(40)37-18-8-11-26(37)22-39)43-35(23)29-19-25(36)12-17-30(29)38(34(35)41)21-24-9-6-5-7-10-24/h5-7,9-10,12-17,19,23,26,31,33,39H,8,11,18,20-22H2,1-4H3/t23-,26-,31+,33-,35+/m0/s1
InChIKeyDBPGCWRKFOZPPU-JFHKKPBKSA-N
XLogP5.59
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.71
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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-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
N-[3-[[(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23957218
N-[(3S,3'S,4'R,5'S)-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]-2-(1H-indol-3-yl)acetamide
CID 23817303
(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
(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-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 23929661
N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
CID 23759399
(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
N-[4-[[(3S,3'S,4'R,5'S)-5-bromo-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
CID 23901599
(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23901374

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3CCC[C@H]3CO)O[C@]3(C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)[C@H]2C)cc1.
What is the InChIKey of (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?
The InChIKey is DBPGCWRKFOZPPU-JFHKKPBKSA-N. The full InChI is InChI=1S/C35H41BrN2O5Si/c1-23-33(44(3,4)28-15-13-27(42-2)14-16-28)31(20-32(40)37-18-8-11-26(37)22-39)43-35(23)29-19-25(36)12-17-30(29)38(34(35)41)21-24-9-6-5-7-10-24/h5-7,9-10,12-17,19,23,26,31,33,39H,8,11,18,20-22H2,1-4H3/t23-,26-,31+,33-,35+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 677.71 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23816901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).