(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one

C22H25NO2 — CID 102369022

IUPAC(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one
SMILESCN1C(=O)[C@@](C)(CC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21
InChIInChI=1S/C22H25NO2/c1-21(2,3)16-12-10-15(11-13-16)19(24)14-22(4)17-8-6-7-9-18(17)23(5)20(22)25/h6-13H,14H2,1-5H3/t22-/m0/s1
InChIKeyXVCKBQDNYRSIJS-QFIPXVFZSA-N
MW335.45 g/mol
LogP4.49
Rot. Bonds3

About (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one

(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one (PubChem CID 102369022) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one
PubChem CID102369022
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one
SMILESCN1C(=O)[C@@](C)(CC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21
InChIInChI=1S/C22H25NO2/c1-21(2,3)16-12-10-15(11-13-16)19(24)14-22(4)17-8-6-7-9-18(17)23(5)20(22)25/h6-13H,14H2,1-5H3/t22-/m0/s1
InChIKeyXVCKBQDNYRSIJS-QFIPXVFZSA-N
XLogP4.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]acetic acid
CID 167685372
(4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione
CID 139094558
(3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2056627
3-ethyl-1,3-dimethylindol-2-one
CID 14449303
1-(1,3-dimethyl-2-oxoindol-3-yl)nonane-2,7-dione
CID 175687035
3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 2883376
(3S)-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 791129
(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 6927066
N-[[(3R)-1,3-dimethyl-2-oxoindol-3-yl]methyl]-4-methoxybenzamide
CID 139187913
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
CID 5212720
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216204
3-hydroxy-1-methyl-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 3527492

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one?
The IUPAC name of (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one (CID 102369022) is (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one.
What is the SMILES notation for (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one?
The canonical SMILES for (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one is CN1C(=O)[C@@](C)(CC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21.
What is the InChIKey of (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one?
The InChIKey is XVCKBQDNYRSIJS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25NO2/c1-21(2,3)16-12-10-15(11-13-16)19(24)14-22(4)17-8-6-7-9-18(17)23(5)20(22)25/h6-13H,14H2,1-5H3/t22-/m0/s1.
What are the key properties of (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one?
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one has a molecular weight of 335.45 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one is sourced from PubChem (CID 102369022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).