(6S)-1-(3,4-dimethoxyphenyl)-2,6-dimethyl-6,7-dihydro-5H-indol-4-one

C18H21NO3 — CID 51427796

IUPAC(6S)-1-(3,4-dimethoxyphenyl)-2,6-dimethyl-6,7-dihydro-5H-indol-4-one
SMILESCOc1ccc(-n2c(C)cc3c2C[C@H](C)CC3=O)cc1OC
InChIInChI=1S/C18H21NO3/c1-11-7-15-14(16(20)8-11)9-12(2)19(15)13-5-6-17(21-3)18(10-13)22-4/h5-6,9-11H,7-8H2,1-4H3/t11-/m0/s1
InChIKeyJWWNZBUOWDKNHR-NSHDSACASA-N
MW299.37 g/mol
LogP3.57
Rot. Bonds3

About (6S)-1-(3,4-dimethoxyphenyl)-2,6-dimethyl-6,7-dihydro-5H-indol-4-one

(6S)-1-(3,4-dimethoxyphenyl)-2,6-dimethyl-6,7-dihydro-5H-indol-4-one (PubChem CID 51427796) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (6S)-1-(3,4-dimethoxyphenyl)-2,6-dimethyl-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name(6S)-1-(3,4-dimethoxyphenyl)-2,6-dimethyl-6,7-dihydro-5H-indol-4-one
PubChem CID51427796
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(6S)-1-(3,4-dimethoxyphenyl)-2,6-dimethyl-6,7-dihydro-5H-indol-4-one
SMILESCOc1ccc(-n2c(C)cc3c2C[C@H](C)CC3=O)cc1OC
InChIInChI=1S/C18H21NO3/c1-11-7-15-14(16(20)8-11)9-12(2)19(15)13-5-6-17(21-3)18(10-13)22-4/h5-6,9-11H,7-8H2,1-4H3/t11-/m0/s1
InChIKeyJWWNZBUOWDKNHR-NSHDSACASA-N
XLogP3.57
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(6S)-1-(3,4-dimethoxyphenyl)-6-methyl-2-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one
CID 51427803
2,6-dimethyl-1-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indol-4-one
CID 4530144
2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952930
4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 25196615
4-(2-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide
CID 66952445
ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 658482
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
2-(3,4-dimethoxyphenyl)-5-methyl-3H-pyridazine
CID 126661721
(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile
CID 42260431
2-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 11856028
(3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one
CID 18445644
5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one
CID 605781

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(3,4-dimethoxyphenyl)-2,6-dimethyl-6,7-dihydro-5H-indol-4-one?
The IUPAC name of (6S)-1-(3,4-dimethoxyphenyl)-2,6-dimethyl-6,7-dihydro-5H-indol-4-one (CID 51427796) is (6S)-1-(3,4-dimethoxyphenyl)-2,6-dimethyl-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for (6S)-1-(3,4-dimethoxyphenyl)-2,6-dimethyl-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for (6S)-1-(3,4-dimethoxyphenyl)-2,6-dimethyl-6,7-dihydro-5H-indol-4-one is COc1ccc(-n2c(C)cc3c2C[C@H](C)CC3=O)cc1OC.
What is the InChIKey of (6S)-1-(3,4-dimethoxyphenyl)-2,6-dimethyl-6,7-dihydro-5H-indol-4-one?
The InChIKey is JWWNZBUOWDKNHR-NSHDSACASA-N. The full InChI is InChI=1S/C18H21NO3/c1-11-7-15-14(16(20)8-11)9-12(2)19(15)13-5-6-17(21-3)18(10-13)22-4/h5-6,9-11H,7-8H2,1-4H3/t11-/m0/s1.
What are the key properties of (6S)-1-(3,4-dimethoxyphenyl)-2,6-dimethyl-6,7-dihydro-5H-indol-4-one?
(6S)-1-(3,4-dimethoxyphenyl)-2,6-dimethyl-6,7-dihydro-5H-indol-4-one has a molecular weight of 299.37 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(3,4-dimethoxyphenyl)-2,6-dimethyl-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 51427796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).