(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methoxy-1H-indol-2-one

C21H23NO4 — CID 1425954

IUPAC(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methoxy-1H-indol-2-one
SMILESCOc1ccc2c(c1)[C@@](O)(CC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N2
InChIInChI=1S/C21H23NO4/c1-20(2,3)14-7-5-13(6-8-14)18(23)12-21(25)16-11-15(26-4)9-10-17(16)22-19(21)24/h5-11,25H,12H2,1-4H3,(H,22,24)/t21-/m0/s1
InChIKeySRKWTULXXNKNCO-NRFANRHFSA-N
MW353.42 g/mol
LogP3.41
Rot. Bonds4

About (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methoxy-1H-indol-2-one

(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methoxy-1H-indol-2-one (PubChem CID 1425954) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methoxy-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methoxy-1H-indol-2-one
PubChem CID1425954
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methoxy-1H-indol-2-one
SMILESCOc1ccc2c(c1)[C@@](O)(CC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N2
InChIInChI=1S/C21H23NO4/c1-20(2,3)14-7-5-13(6-8-14)18(23)12-21(25)16-11-15(26-4)9-10-17(16)22-19(21)24/h5-11,25H,12H2,1-4H3,(H,22,24)/t21-/m0/s1
InChIKeySRKWTULXXNKNCO-NRFANRHFSA-N
XLogP3.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-indol-2-one
CID 3699611
(3R)-3-hydroxy-5-methoxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one
CID 1425949
3-hydroxy-5-methoxy-3-(2-naphthalen-2-yl-2-oxoethyl)-1H-indol-2-one
CID 2976940
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one
CID 9350127
(3R)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-methyl-1H-indol-2-one
CID 957709
3,5-dihydroxy-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-indol-2-one
CID 72735030
(3S)-5-chloro-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 39352069
(3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-fluoro-3-hydroxy-1H-indol-2-one
CID 92726677
3,5-dihydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one
CID 72734849
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
CID 1320855
(3R)-5-fluoro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one
CID 1425817
(3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,7-dimethyl-1H-indol-2-one
CID 51612596

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methoxy-1H-indol-2-one?
The IUPAC name of (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methoxy-1H-indol-2-one (CID 1425954) is (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methoxy-1H-indol-2-one.
What is the SMILES notation for (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methoxy-1H-indol-2-one?
The canonical SMILES for (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methoxy-1H-indol-2-one is COc1ccc2c(c1)[C@@](O)(CC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N2.
What is the InChIKey of (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methoxy-1H-indol-2-one?
The InChIKey is SRKWTULXXNKNCO-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23NO4/c1-20(2,3)14-7-5-13(6-8-14)18(23)12-21(25)16-11-15(26-4)9-10-17(16)22-19(21)24/h5-11,25H,12H2,1-4H3,(H,22,24)/t21-/m0/s1.
What are the key properties of (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methoxy-1H-indol-2-one?
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methoxy-1H-indol-2-one has a molecular weight of 353.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-5-methoxy-1H-indol-2-one is sourced from PubChem (CID 1425954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).