(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one

C29H32BrFN2O5Si — CID 23957243

IUPAC(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
SMILESCOc1cccn(-c2ccc(CN3C(=O)[C@@]4(O[C@@H](CCO)[C@H]([Si](C)(C)F)[C@H]4C)c4cc(Br)ccc43)cc2)c1=O
InChIInChI=1S/C29H32BrFN2O5Si/c1-18-26(39(3,4)31)24(13-15-34)38-29(18)22-16-20(30)9-12-23(22)33(28(29)36)17-19-7-10-21(11-8-19)32-14-5-6-25(37-2)27(32)35/h5-12,14,16,18,24,26,34H,13,15,17H2,1-4H3/t18-,24+,26-,29+/m1/s1
InChIKeyKWBGEPKLONBLDT-JVWPNUBJSA-N
MW615.57 g/mol
LogP5.31
Rot. Bonds7

About (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23957243) has the molecular formula C29H32BrFN2O5Si and a molecular weight of 615.57 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
PubChem CID23957243
Molecular FormulaC29H32BrFN2O5Si
Molecular Weight615.57 g/mol
Exact Mass614.12
IUPAC Name(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
SMILESCOc1cccn(-c2ccc(CN3C(=O)[C@@]4(O[C@@H](CCO)[C@H]([Si](C)(C)F)[C@H]4C)c4cc(Br)ccc43)cc2)c1=O
InChIInChI=1S/C29H32BrFN2O5Si/c1-18-26(39(3,4)31)24(13-15-34)38-29(18)22-16-20(30)9-12-23(22)33(28(29)36)17-19-7-10-21(11-8-19)32-14-5-6-25(37-2)27(32)35/h5-12,14,16,18,24,26,34H,13,15,17H2,1-4H3/t18-,24+,26-,29+/m1/s1
InChIKeyKWBGEPKLONBLDT-JVWPNUBJSA-N
XLogP5.31
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one with MolForge

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Related Compounds

(3S,3'S,4'R,5'S)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23985326
(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23758834
(3S,3'S,4'R,5'S)-5-bromo-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23817059
(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-(3-methoxy-2-oxo-1-pyridinyl)-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one
CID 23815559
(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23873190
(3S,3'S,4'R,5'S)-5-chloro-5'-(2-hydroxyethyl)-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23957238
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-iodo-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23815706
methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
CID 23872602
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23845213
(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-5-(3-methoxy-2-oxo-1-pyridinyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one
CID 23956299
(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methoxy-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23901395
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-5-methoxy-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23816814

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (CID 23957243) is (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is COc1cccn(-c2ccc(CN3C(=O)[C@@]4(O[C@@H](CCO)[C@H]([Si](C)(C)F)[C@H]4C)c4cc(Br)ccc43)cc2)c1=O.
What is the InChIKey of (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?
The InChIKey is KWBGEPKLONBLDT-JVWPNUBJSA-N. The full InChI is InChI=1S/C29H32BrFN2O5Si/c1-18-26(39(3,4)31)24(13-15-34)38-29(18)22-16-20(30)9-12-23(22)33(28(29)36)17-19-7-10-21(11-8-19)32-14-5-6-25(37-2)27(32)35/h5-12,14,16,18,24,26,34H,13,15,17H2,1-4H3/t18-,24+,26-,29+/m1/s1.
What are the key properties of (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?
(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 615.57 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23957243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).