(3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one

C26H22ClNO3 — CID 40875319

IUPAC(3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
SMILESCc1ccc(CN2C(=O)[C@](O)(CC(=O)/C=C/c3ccccc3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C26H22ClNO3/c1-18-7-9-20(10-8-18)17-28-24-14-12-21(27)15-23(24)26(31,25(28)30)16-22(29)13-11-19-5-3-2-4-6-19/h2-15,31H,16-17H2,1H3/b13-11+/t26-/m0/s1
InChIKeyZDYOQYKUGJUPFX-PUHSMXRQSA-N
MW431.92 g/mol
LogP5.06
Rot. Bonds6

About (3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one

(3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one (PubChem CID 40875319) has the molecular formula C26H22ClNO3 and a molecular weight of 431.92 g/mol. Its IUPAC name is (3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one.

Molecular Properties

Compound Name(3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
PubChem CID40875319
Molecular FormulaC26H22ClNO3
Molecular Weight431.92 g/mol
Exact Mass431.13
IUPAC Name(3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
SMILESCc1ccc(CN2C(=O)[C@](O)(CC(=O)/C=C/c3ccccc3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C26H22ClNO3/c1-18-7-9-20(10-8-18)17-28-24-14-12-21(27)15-23(24)26(31,25(28)30)16-22(29)13-11-19-5-3-2-4-6-19/h2-15,31H,16-17H2,1H3/b13-11+/t26-/m0/s1
InChIKeyZDYOQYKUGJUPFX-PUHSMXRQSA-N
XLogP5.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 40875410
(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 41339137
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
CID 27523916
(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one
CID 41339136
(3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one
CID 98242137
(3R)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 7013982
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 40874914
5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one
CID 3569281
(3S)-5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one
CID 92853040
(3R)-5-chloro-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 1259352
(3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 2364476

Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one?
The IUPAC name of (3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one (CID 40875319) is (3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one.
What is the SMILES notation for (3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one?
The canonical SMILES for (3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one is Cc1ccc(CN2C(=O)[C@](O)(CC(=O)/C=C/c3ccccc3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of (3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one?
The InChIKey is ZDYOQYKUGJUPFX-PUHSMXRQSA-N. The full InChI is InChI=1S/C26H22ClNO3/c1-18-7-9-20(10-8-18)17-28-24-14-12-21(27)15-23(24)26(31,25(28)30)16-22(29)13-11-19-5-3-2-4-6-19/h2-15,31H,16-17H2,1H3/b13-11+/t26-/m0/s1.
What are the key properties of (3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one?
(3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one has a molecular weight of 431.92 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one is sourced from PubChem (CID 40875319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).