(3R)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one

C25H29NO3 — CID 1255540

IUPAC(3R)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)[C@@](O)(CC(=O)c2c(C)cc(C(C)(C)C)cc2C)c2ccccc21
InChIInChI=1S/C25H29NO3/c1-7-12-26-20-11-9-8-10-19(20)25(29,23(26)28)15-21(27)22-16(2)13-18(14-17(22)3)24(4,5)6/h7-11,13-14,29H,1,12,15H2,2-6H3/t25-/m1/s1
InChIKeyINLCQZBTAXBHKP-RUZDIDTESA-N
MW391.51 g/mol
LogP4.59
Rot. Bonds5

About (3R)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one

(3R)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one (PubChem CID 1255540) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is (3R)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
PubChem CID1255540
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name(3R)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)[C@@](O)(CC(=O)c2c(C)cc(C(C)(C)C)cc2C)c2ccccc21
InChIInChI=1S/C25H29NO3/c1-7-12-26-20-11-9-8-10-19(20)25(29,23(26)28)15-21(27)22-16(2)13-18(14-17(22)3)24(4,5)6/h7-11,13-14,29H,1,12,15H2,2-6H3/t25-/m1/s1
InChIKeyINLCQZBTAXBHKP-RUZDIDTESA-N
XLogP4.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one
CID 2957508
3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one
CID 17131897
(3S)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 41339172
3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 3150787
3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 2924908
3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-1-prop-2-enylindol-2-one
CID 2945096
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 2968130
5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one
CID 2968147
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one
CID 17077612
(3R)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 41186953
3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 2924926
(3S)-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1-(piperidin-1-ylmethyl)indol-2-one
CID 9350109

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one?
The IUPAC name of (3R)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one (CID 1255540) is (3R)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one.
What is the SMILES notation for (3R)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one?
The canonical SMILES for (3R)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one is C=CCN1C(=O)[C@@](O)(CC(=O)c2c(C)cc(C(C)(C)C)cc2C)c2ccccc21.
What is the InChIKey of (3R)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one?
The InChIKey is INLCQZBTAXBHKP-RUZDIDTESA-N. The full InChI is InChI=1S/C25H29NO3/c1-7-12-26-20-11-9-8-10-19(20)25(29,23(26)28)15-21(27)22-16(2)13-18(14-17(22)3)24(4,5)6/h7-11,13-14,29H,1,12,15H2,2-6H3/t25-/m1/s1.
What are the key properties of (3R)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one?
(3R)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one has a molecular weight of 391.51 g/mol, XLogP of 4.59, 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-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one is sourced from PubChem (CID 1255540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).