(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one

C28H29NO3 — CID 1216204

IUPAC(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
SMILESCc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21
InChIInChI=1S/C28H29NO3/c1-19-9-5-6-10-21(19)18-29-24-12-8-7-11-23(24)28(32,26(29)31)17-25(30)20-13-15-22(16-14-20)27(2,3)4/h5-16,32H,17-18H2,1-4H3/t28-/m1/s1
InChIKeyVLYCUTODYWPLLC-MUUNZHRXSA-N
MW427.54 g/mol
LogP5.30
Rot. Bonds5

About (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one

(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one (PubChem CID 1216204) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
PubChem CID1216204
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
SMILESCc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21
InChIInChI=1S/C28H29NO3/c1-19-9-5-6-10-21(19)18-29-24-12-8-7-11-23(24)28(32,26(29)31)17-25(30)20-13-15-22(16-14-20)27(2,3)4/h5-16,32H,17-18H2,1-4H3/t28-/m1/s1
InChIKeyVLYCUTODYWPLLC-MUUNZHRXSA-N
XLogP5.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 1216242
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 1216234
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216208
(3R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216206
3-hydroxy-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 2927717
(3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 27522911
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 94842767
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1331654
(3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
CID 1216212
(3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2056627
(3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 94842760
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 40878389

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one?
The IUPAC name of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one (CID 1216204) is (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one.
What is the SMILES notation for (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one?
The canonical SMILES for (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one is Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21.
What is the InChIKey of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one?
The InChIKey is VLYCUTODYWPLLC-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H29NO3/c1-19-9-5-6-10-21(19)18-29-24-12-8-7-11-23(24)28(32,26(29)31)17-25(30)20-13-15-22(16-14-20)27(2,3)4/h5-16,32H,17-18H2,1-4H3/t28-/m1/s1.
What are the key properties of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one?
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one has a molecular weight of 427.54 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one is sourced from PubChem (CID 1216204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).