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

C26H30N2O4 — CID 23788809

IUPAC(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
SMILESC[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2cccc(N3CCCCC3=O)c2)c2ccccc21
InChIInChI=1S/C26H30N2O4/c1-19(9-5-7-16-29)26(32)22-12-2-3-13-23(22)28(25(26)31)18-20-10-8-11-21(17-20)27-15-6-4-14-24(27)30/h2-3,5,8-13,17,19,29,32H,4,6-7,14-16,18H2,1H3/b9-5+/t19-,26+/m0/s1
InChIKeyBGJGDRWMMSXUGY-JEPUJXCGSA-N
MW434.54 g/mol
LogP3.51
Rot. Bonds7

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

(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23788809) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
PubChem CID23788809
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
SMILESC[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2cccc(N3CCCCC3=O)c2)c2ccccc21
InChIInChI=1S/C26H30N2O4/c1-19(9-5-7-16-29)26(32)22-12-2-3-13-23(22)28(25(26)31)18-20-10-8-11-21(17-20)27-15-6-4-14-24(27)30/h2-3,5,8-13,17,19,29,32H,4,6-7,14-16,18H2,1H3/b9-5+/t19-,26+/m0/s1
InChIKeyBGJGDRWMMSXUGY-JEPUJXCGSA-N
XLogP3.51
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.51
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)-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
(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-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-2-one
CID 23958026
(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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
CID 23930138
(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
CID 23902079
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
CID 23902049
(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
(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
CID 23985743
(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one
CID 23985774

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one?
The IUPAC name of (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) is (3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one.
What is the SMILES notation for (3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one?
The canonical SMILES for (3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one is C[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2cccc(N3CCCCC3=O)c2)c2ccccc21.
What is the InChIKey of (3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one?
The InChIKey is BGJGDRWMMSXUGY-JEPUJXCGSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-19(9-5-7-16-29)26(32)22-12-2-3-13-23(22)28(25(26)31)18-20-10-8-11-21(17-20)27-15-6-4-14-24(27)30/h2-3,5,8-13,17,19,29,32H,4,6-7,14-16,18H2,1H3/b9-5+/t19-,26+/m0/s1.
What are the key properties of (3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one?
(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 434.54 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23788809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).