(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C24H26N2O4 — CID 23958219

IUPAC(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
SMILESC[C@H]1C[C@@H](CCO)O[C@]12C(=O)N(Cc1ccc(N3CCC3=O)cc1)c1ccccc12
InChIInChI=1S/C24H26N2O4/c1-16-14-19(11-13-27)30-24(16)20-4-2-3-5-21(20)26(23(24)29)15-17-6-8-18(9-7-17)25-12-10-22(25)28/h2-9,16,19,27H,10-15H2,1H3/t16-,19+,24+/m0/s1
InChIKeyPJWSXAAKGFPDQO-LSRZYVKLSA-N
MW406.48 g/mol
LogP2.97
Rot. Bonds5

About (3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23958219) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
PubChem CID23958219
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
SMILESC[C@H]1C[C@@H](CCO)O[C@]12C(=O)N(Cc1ccc(N3CCC3=O)cc1)c1ccccc12
InChIInChI=1S/C24H26N2O4/c1-16-14-19(11-13-27)30-24(16)20-4-2-3-5-21(20)26(23(24)29)15-17-6-8-18(9-7-17)25-12-10-22(25)28/h2-9,16,19,27H,10-15H2,1H3/t16-,19+,24+/m0/s1
InChIKeyPJWSXAAKGFPDQO-LSRZYVKLSA-N
XLogP2.97
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23986066
(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23757554
(3R,3'S,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23789127
(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23788113
(3R,3'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23874587
(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23787935
(3S,3'R,4'R,5'S)-1-benzyl-4'-(2-fluoropropan-2-yl)-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23846599
(3S,3'R,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23902428
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23845580
(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,5'S)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23958258
(3S,3'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23986110

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23958219) is (3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is C[C@H]1C[C@@H](CCO)O[C@]12C(=O)N(Cc1ccc(N3CCC3=O)cc1)c1ccccc12.
What is the InChIKey of (3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The InChIKey is PJWSXAAKGFPDQO-LSRZYVKLSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-16-14-19(11-13-27)30-24(16)20-4-2-3-5-21(20)26(23(24)29)15-17-6-8-18(9-7-17)25-12-10-22(25)28/h2-9,16,19,27H,10-15H2,1H3/t16-,19+,24+/m0/s1.
What are the key properties of (3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
(3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 406.48 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S,5'S)-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23958219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).