(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one

C24H25ClN2O4 — CID 23958026

IUPAC(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one
SMILESC[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2cccc(N3CCC3=O)c2)c2ccc(Cl)cc21
InChIInChI=1S/C24H25ClN2O4/c1-16(5-2-3-12-28)24(31)20-14-18(25)8-9-21(20)27(23(24)30)15-17-6-4-7-19(13-17)26-11-10-22(26)29/h2,4-9,13-14,16,28,31H,3,10-12,15H2,1H3/b5-2+/t16-,24+/m1/s1
InChIKeyDQKITAIWMBNTBH-QTSPAHNXSA-N
MW440.93 g/mol
LogP3.39
Rot. Bonds7

About (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one

(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23958026) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one.

Molecular Properties

Compound Name(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one
PubChem CID23958026
Molecular FormulaC24H25ClN2O4
Molecular Weight440.93 g/mol
Exact Mass440.15
IUPAC Name(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one
SMILESC[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2cccc(N3CCC3=O)c2)c2ccc(Cl)cc21
InChIInChI=1S/C24H25ClN2O4/c1-16(5-2-3-12-28)24(31)20-14-18(25)8-9-21(20)27(23(24)30)15-17-6-4-7-19(13-17)26-11-10-22(26)29/h2,4-9,13-14,16,28,31H,3,10-12,15H2,1H3/b5-2+/t16-,24+/m1/s1
InChIKeyDQKITAIWMBNTBH-QTSPAHNXSA-N
XLogP3.39
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
CID 23930215
(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
CID 23902180
(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
CID 23788809
(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one
CID 23846376
(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
CID 23874252
(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
CID 23985886
(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
CID 23874353
(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
CID 23930220
(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
CID 23817881
(E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
CID 23817853
(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
CID 23759921
1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one
CID 23930082

Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one?
The IUPAC name of (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one (CID 23958026) is (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one.
What is the SMILES notation for (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one?
The canonical SMILES for (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one is C[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2cccc(N3CCC3=O)c2)c2ccc(Cl)cc21.
What is the InChIKey of (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one?
The InChIKey is DQKITAIWMBNTBH-QTSPAHNXSA-N. The full InChI is InChI=1S/C24H25ClN2O4/c1-16(5-2-3-12-28)24(31)20-14-18(25)8-9-21(20)27(23(24)30)15-17-6-4-7-19(13-17)26-11-10-22(26)29/h2,4-9,13-14,16,28,31H,3,10-12,15H2,1H3/b5-2+/t16-,24+/m1/s1.
What are the key properties of (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one?
(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 440.93 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23958026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).