(3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C31H37N5O6 — CID 23930571

IUPAC(3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
SMILESC[C@H]1[C@H](C(C)(C)O)[C@@H](CCn2cc(CCO)nn2)O[C@]12C(=O)N(Cc1ccc(N3CCOC3=O)cc1)c1ccccc12
InChIInChI=1S/C31H37N5O6/c1-20-27(30(2,3)40)26(12-14-34-19-22(13-16-37)32-33-34)42-31(20)24-6-4-5-7-25(24)36(28(31)38)18-21-8-10-23(11-9-21)35-15-17-41-29(35)39/h4-11,19-20,26-27,37,40H,12-18H2,1-3H3/t20-,26+,27-,31+/m0/s1
InChIKeyLLRNXZDVSJNMIU-PXQNDDHESA-N
MW575.67 g/mol
LogP3.02
Rot. Bonds9

About (3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23930571) has the molecular formula C31H37N5O6 and a molecular weight of 575.67 g/mol. Its IUPAC name is (3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
PubChem CID23930571
Molecular FormulaC31H37N5O6
Molecular Weight575.67 g/mol
Exact Mass575.27
IUPAC Name(3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
SMILESC[C@H]1[C@H](C(C)(C)O)[C@@H](CCn2cc(CCO)nn2)O[C@]12C(=O)N(Cc1ccc(N3CCOC3=O)cc1)c1ccccc12
InChIInChI=1S/C31H37N5O6/c1-20-27(30(2,3)40)26(12-14-34-19-22(13-16-37)32-33-34)42-31(20)24-6-4-5-7-25(24)36(28(31)38)18-21-8-10-23(11-9-21)35-15-17-41-29(35)39/h4-11,19-20,26-27,37,40H,12-18H2,1-3H3/t20-,26+,27-,31+/m0/s1
InChIKeyLLRNXZDVSJNMIU-PXQNDDHESA-N
XLogP3.02
TPSA130.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one with MolForge

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Related Compounds

(3S,3'R,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23958267
(3S,3'R,4'R,5'S)-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23902421
(3S,3'R,4'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23986179
(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-methoxy-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23957033
(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23929487
(3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23846742
(3R,3'S,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23930596
(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23789236
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-methoxy-3'-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23845329
N-[4-[[(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23902528
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23872533
(3R,3'S,4'S,5'R)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23789171

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23930571) is (3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is C[C@H]1[C@H](C(C)(C)O)[C@@H](CCn2cc(CCO)nn2)O[C@]12C(=O)N(Cc1ccc(N3CCOC3=O)cc1)c1ccccc12.
What is the InChIKey of (3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The InChIKey is LLRNXZDVSJNMIU-PXQNDDHESA-N. The full InChI is InChI=1S/C31H37N5O6/c1-20-27(30(2,3)40)26(12-14-34-19-22(13-16-37)32-33-34)42-31(20)24-6-4-5-7-25(24)36(28(31)38)18-21-8-10-23(11-9-21)35-15-17-41-29(35)39/h4-11,19-20,26-27,37,40H,12-18H2,1-3H3/t20-,26+,27-,31+/m0/s1.
What are the key properties of (3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
(3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 575.67 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23930571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).