(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

C36H39ClN2O6Si — CID 23957238

IUPAC(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
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4cccc(-n5cccc(OC)c5=O)c4)c4ccc(Cl)cc43)[C@@H]2C)cc1
InChIInChI=1S/C36H39ClN2O6Si/c1-23-33(46(4,5)28-14-12-27(43-2)13-15-28)31(17-19-40)45-36(23)29-21-25(37)11-16-30(29)39(35(36)42)22-24-8-6-9-26(20-24)38-18-7-10-32(44-3)34(38)41/h6-16,18,20-21,23,31,33,40H,17,19,22H2,1-5H3/t23-,31+,33-,36+/m1/s1
InChIKeyGYKDIOUXUAASNZ-WPVMFJKBSA-N
MW659.26 g/mol
LogP5.65
Rot. Bonds9

About (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

(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 (PubChem CID 23957238) has the molecular formula C36H39ClN2O6Si and a molecular weight of 659.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23957238
Molecular FormulaC36H39ClN2O6Si
Molecular Weight659.26 g/mol
Exact Mass658.23
IUPAC Name(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
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4cccc(-n5cccc(OC)c5=O)c4)c4ccc(Cl)cc43)[C@@H]2C)cc1
InChIInChI=1S/C36H39ClN2O6Si/c1-23-33(46(4,5)28-14-12-27(43-2)13-15-28)31(17-19-40)45-36(23)29-21-25(37)11-16-30(29)39(35(36)42)22-24-8-6-9-26(20-24)38-18-7-10-32(44-3)34(38)41/h6-16,18,20-21,23,31,33,40H,17,19,22H2,1-5H3/t23-,31+,33-,36+/m1/s1
InChIKeyGYKDIOUXUAASNZ-WPVMFJKBSA-N
XLogP5.65
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.26
LogP ≤ 55.65
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)-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 with MolForge

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Related Compounds

(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
(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23901134
(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
[1-[3-[[(3S,3'S,4'R,5'S)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
CID 23788123
N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23758546
(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23929125
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
(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23758540
(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23816553
(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-5-iodo-1-[(4-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23815704
(3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23786344
(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-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 23901461

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4cccc(-n5cccc(OC)c5=O)c4)c4ccc(Cl)cc43)[C@@H]2C)cc1.
What is the InChIKey of (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?
The InChIKey is GYKDIOUXUAASNZ-WPVMFJKBSA-N. The full InChI is InChI=1S/C36H39ClN2O6Si/c1-23-33(46(4,5)28-14-12-27(43-2)13-15-28)31(17-19-40)45-36(23)29-21-25(37)11-16-30(29)39(35(36)42)22-24-8-6-9-26(20-24)38-18-7-10-32(44-3)34(38)41/h6-16,18,20-21,23,31,33,40H,17,19,22H2,1-5H3/t23-,31+,33-,36+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 659.26 g/mol, XLogP of 5.65, 9 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)-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 is sourced from PubChem (CID 23957238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).