(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one

C28H25NO3 — CID 27523916

IUPAC(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
SMILESCc1ccc(CN2C(=O)[C@@](O)(CC(=O)/C=C/C=C/c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C28H25NO3/c1-21-15-17-23(18-16-21)20-29-26-14-8-7-13-25(26)28(32,27(29)31)19-24(30)12-6-5-11-22-9-3-2-4-10-22/h2-18,32H,19-20H2,1H3/b11-5+,12-6+/t28-/m1/s1
InChIKeyBZMBRHILMNRGPH-KMDHTVAXSA-N
MW423.51 g/mol
LogP4.96
Rot. Bonds7

About (3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one

(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one (PubChem CID 27523916) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
PubChem CID27523916
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
SMILESCc1ccc(CN2C(=O)[C@@](O)(CC(=O)/C=C/C=C/c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C28H25NO3/c1-21-15-17-23(18-16-21)20-29-26-14-8-7-13-25(26)28(32,27(29)31)19-24(30)12-6-5-11-22-9-3-2-4-10-22/h2-18,32H,19-20H2,1H3/b11-5+,12-6+/t28-/m1/s1
InChIKeyBZMBRHILMNRGPH-KMDHTVAXSA-N
XLogP4.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one
CID 3487364
(3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 40875319
2-[(3R)-3-hydroxy-2-oxo-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-1-yl]acetamide
CID 92923619
3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one
CID 2914014
(3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
CID 41145256
(3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 2364476
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 40875410
3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one
CID 4209086
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 7270821
(3R)-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425799

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one?
The IUPAC name of (3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one (CID 27523916) is (3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one is Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)/C=C/C=C/c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of (3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one?
The InChIKey is BZMBRHILMNRGPH-KMDHTVAXSA-N. The full InChI is InChI=1S/C28H25NO3/c1-21-15-17-23(18-16-21)20-29-26-14-8-7-13-25(26)28(32,27(29)31)19-24(30)12-6-5-11-22-9-3-2-4-10-22/h2-18,32H,19-20H2,1H3/b11-5+,12-6+/t28-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one?
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one has a molecular weight of 423.51 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one is sourced from PubChem (CID 27523916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).