(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one

C29H25NO3 — CID 40878432

IUPAC(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
SMILESCc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3cccc4ccccc34)c3ccccc32)c1
InChIInChI=1S/C29H25NO3/c1-19-14-15-20(2)22(16-19)18-30-26-13-6-5-12-25(26)29(33,28(30)32)17-27(31)24-11-7-9-21-8-3-4-10-23(21)24/h3-16,33H,17-18H2,1-2H3/t29-/m1/s1
InChIKeyOKFYJVXEHXIOSJ-GDLZYMKVSA-N
MW435.52 g/mol
LogP5.46
Rot. Bonds5

About (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one

(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one (PubChem CID 40878432) has the molecular formula C29H25NO3 and a molecular weight of 435.52 g/mol. Its IUPAC name is (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one.

Molecular Properties

Compound Name(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
PubChem CID40878432
Molecular FormulaC29H25NO3
Molecular Weight435.52 g/mol
Exact Mass435.18
IUPAC Name(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
SMILESCc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3cccc4ccccc34)c3ccccc32)c1
InChIInChI=1S/C29H25NO3/c1-19-14-15-20(2)22(16-19)18-30-26-13-6-5-12-25(26)29(33,28(30)32)17-27(31)24-11-7-9-21-8-3-4-10-23(21)24/h3-16,33H,17-18H2,1-2H3/t29-/m1/s1
InChIKeyOKFYJVXEHXIOSJ-GDLZYMKVSA-N
XLogP5.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7282082
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 40796601
3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 3759443
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 94842767
5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 17077739
(3R)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 1425740
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1331654
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 1252411
(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 40878419
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 1216242
(3S)-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 41339036
3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one
CID 17077532

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one?
The IUPAC name of (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one (CID 40878432) is (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one.
What is the SMILES notation for (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one?
The canonical SMILES for (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one is Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3cccc4ccccc34)c3ccccc32)c1.
What is the InChIKey of (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one?
The InChIKey is OKFYJVXEHXIOSJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H25NO3/c1-19-14-15-20(2)22(16-19)18-30-26-13-6-5-12-25(26)29(33,28(30)32)17-27(31)24-11-7-9-21-8-3-4-10-23(21)24/h3-16,33H,17-18H2,1-2H3/t29-/m1/s1.
What are the key properties of (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one?
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one has a molecular weight of 435.52 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one is sourced from PubChem (CID 40878432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).