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

C21H22INO3 — CID 23985774

IUPAC(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one
SMILESC[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2cccc(I)c2)c2ccccc21
InChIInChI=1S/C21H22INO3/c1-15(7-4-5-12-24)21(26)18-10-2-3-11-19(18)23(20(21)25)14-16-8-6-9-17(22)13-16/h2-4,6-11,13,15,24,26H,5,12,14H2,1H3/b7-4+/t15-,21+/m0/s1
InChIKeySEVDJJJUPFHZGS-NZKJCNSLSA-N
MW463.32 g/mol
LogP3.60
Rot. Bonds6

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

(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one (PubChem CID 23985774) has the molecular formula C21H22INO3 and a molecular weight of 463.32 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one
PubChem CID23985774
Molecular FormulaC21H22INO3
Molecular Weight463.32 g/mol
Exact Mass463.06
IUPAC Name(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one
SMILESC[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2cccc(I)c2)c2ccccc21
InChIInChI=1S/C21H22INO3/c1-15(7-4-5-12-24)21(26)18-10-2-3-11-19(18)23(20(21)25)14-16-8-6-9-17(22)13-16/h2-4,6-11,13,15,24,26H,5,12,14H2,1H3/b7-4+/t15-,21+/m0/s1
InChIKeySEVDJJJUPFHZGS-NZKJCNSLSA-N
XLogP3.60
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one
CID 23985862
N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
CID 23957914
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
(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one
CID 23902110
(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one
CID 23902178
(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
5-[(3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-5-yl]benzo[b][1,4]benzoxazepin-6-one
CID 23874444
(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
3-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,3-oxazolidin-2-one
CID 23817819
N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
CID 23985764
N-[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-2-oxoindol-5-yl]-2-(1H-indol-3-yl)acetamide
CID 23846237

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one?
The IUPAC name of (3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one (CID 23985774) is (3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one.
What is the SMILES notation for (3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one?
The canonical SMILES for (3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one is C[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2cccc(I)c2)c2ccccc21.
What is the InChIKey of (3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one?
The InChIKey is SEVDJJJUPFHZGS-NZKJCNSLSA-N. The full InChI is InChI=1S/C21H22INO3/c1-15(7-4-5-12-24)21(26)18-10-2-3-11-19(18)23(20(21)25)14-16-8-6-9-17(22)13-16/h2-4,6-11,13,15,24,26H,5,12,14H2,1H3/b7-4+/t15-,21+/m0/s1.
What are the key properties of (3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one?
(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one has a molecular weight of 463.32 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-iodophenyl)methyl]indol-2-one is sourced from PubChem (CID 23985774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).