1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one

C27H27NO3 — CID 2957228

IUPAC1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
SMILESCc1cc(C)c(C)c(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccccc32)c1C
InChIInChI=1S/C27H27NO3/c1-17-14-18(2)20(4)25(19(17)3)24(29)15-27(31)22-12-8-9-13-23(22)28(26(27)30)16-21-10-6-5-7-11-21/h5-14,31H,15-16H2,1-4H3
InChIKeyRXPDGJXSAAKLJM-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.93
Rot. Bonds5

About 1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one

1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one (PubChem CID 2957228) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
PubChem CID2957228
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
SMILESCc1cc(C)c(C)c(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccccc32)c1C
InChIInChI=1S/C27H27NO3/c1-17-14-18(2)20(4)25(19(17)3)24(29)15-27(31)22-12-8-9-13-23(22)28(26(27)30)16-21-10-6-5-7-11-21/h5-14,31H,15-16H2,1-4H3
InChIKeyRXPDGJXSAAKLJM-UHFFFAOYSA-N
XLogP4.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 40874559
(3R)-1-benzyl-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1295142
(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 40873758
3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one
CID 2957508
5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 3753685
(3R)-3-hydroxy-1-methyl-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 957814
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
(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
(3R)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 41186953
3-hydroxy-1-[(3-methylphenyl)methyl]-3-phenacylindol-2-one
CID 3598775
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 40874914

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one?
The IUPAC name of 1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one (CID 2957228) is 1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one.
What is the SMILES notation for 1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one?
The canonical SMILES for 1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one is Cc1cc(C)c(C)c(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccccc32)c1C.
What is the InChIKey of 1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one?
The InChIKey is RXPDGJXSAAKLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-17-14-18(2)20(4)25(19(17)3)24(29)15-27(31)22-12-8-9-13-23(22)28(26(27)30)16-21-10-6-5-7-11-21/h5-14,31H,15-16H2,1-4H3.
What are the key properties of 1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one?
1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one has a molecular weight of 413.52 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 2957228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).