(3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-methyl-1H-indol-2-one

C17H17NO4 — CID 7333291

IUPAC(3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-methyl-1H-indol-2-one
SMILESCOc1ccc([C@@]2(O)C(=O)Nc3ccc(C)cc32)cc1OC
InChIInChI=1S/C17H17NO4/c1-10-4-6-13-12(8-10)17(20,16(19)18-13)11-5-7-14(21-2)15(9-11)22-3/h4-9,20H,1-3H3,(H,18,19)/t17-/m0/s1
InChIKeyGHCQESFLTBMATB-KRWDZBQOSA-N
MW299.33 g/mol
LogP2.20
Rot. Bonds3

About (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-methyl-1H-indol-2-one

(3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-methyl-1H-indol-2-one (PubChem CID 7333291) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-methyl-1H-indol-2-one
PubChem CID7333291
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-methyl-1H-indol-2-one
SMILESCOc1ccc([C@@]2(O)C(=O)Nc3ccc(C)cc32)cc1OC
InChIInChI=1S/C17H17NO4/c1-10-4-6-13-12(8-10)17(20,16(19)18-13)11-5-7-14(21-2)15(9-11)22-3/h4-9,20H,1-3H3,(H,18,19)/t17-/m0/s1
InChIKeyGHCQESFLTBMATB-KRWDZBQOSA-N
XLogP2.20
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-(5-chloro-2-methoxyphenyl)-3-hydroxy-1H-indol-2-one
CID 67428748
N-tert-butyl-4-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)benzenesulfonamide
CID 178047850
(3S)-3-hydroxy-5-methyl-3-(1H-pyrrol-2-yl)-1H-indol-2-one
CID 134949748
5-chloro-3-hydroxy-3-(3-methoxyphenyl)-1H-indol-2-one
CID 22560825
5-chloro-3-hydroxy-3-(2-methoxy-6-methylphenyl)-1H-indol-2-one
CID 22560921
(3R)-3-hydroxy-3-(2-methoxyphenyl)-1H-indol-2-one
CID 7333204
3-(2-methoxy-5-methylphenyl)-3-methylpyrrolidine-2,5-dione
CID 43155388
5-methoxy-3-methyl-3-(4-methylphenyl)-1H-indol-2-one
CID 126472533
(5S)-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 2384607
(3R)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-methyl-1H-indol-2-one
CID 957709
(3R)-3-(4-tert-butylphenyl)-3-hydroxy-5-(trifluoromethoxy)-1H-indol-2-one
CID 7333227
3-hydroxy-3-(6-methoxy-3-pyridinyl)-1H-indol-2-one
CID 163232483

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-methyl-1H-indol-2-one?
The IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-methyl-1H-indol-2-one (CID 7333291) is (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-methyl-1H-indol-2-one.
What is the SMILES notation for (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-methyl-1H-indol-2-one?
The canonical SMILES for (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-methyl-1H-indol-2-one is COc1ccc([C@@]2(O)C(=O)Nc3ccc(C)cc32)cc1OC.
What is the InChIKey of (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-methyl-1H-indol-2-one?
The InChIKey is GHCQESFLTBMATB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17NO4/c1-10-4-6-13-12(8-10)17(20,16(19)18-13)11-5-7-14(21-2)15(9-11)22-3/h4-9,20H,1-3H3,(H,18,19)/t17-/m0/s1.
What are the key properties of (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-methyl-1H-indol-2-one?
(3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-methyl-1H-indol-2-one has a molecular weight of 299.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-methyl-1H-indol-2-one is sourced from PubChem (CID 7333291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).