(3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione

C17H21NO4 — CID 124567118

IUPAC(3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione
SMILESCOc1ccc(CN2C(=O)C[C@@H]3CCC(=O)C[C@@H]32)c(OC)c1
InChIInChI=1S/C17H21NO4/c1-21-14-6-4-12(16(9-14)22-2)10-18-15-8-13(19)5-3-11(15)7-17(18)20/h4,6,9,11,15H,3,5,7-8,10H2,1-2H3/t11-,15-/m0/s1
InChIKeyQEQBICVQAHCCEY-NHYWBVRUSA-N
MW303.36 g/mol
LogP2.17
Rot. Bonds4

About (3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione

(3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione (PubChem CID 124567118) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione.

Molecular Properties

Compound Name(3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione
PubChem CID124567118
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione
SMILESCOc1ccc(CN2C(=O)C[C@@H]3CCC(=O)C[C@@H]32)c(OC)c1
InChIInChI=1S/C17H21NO4/c1-21-14-6-4-12(16(9-14)22-2)10-18-15-8-13(19)5-3-11(15)7-17(18)20/h4,6,9,11,15H,3,5,7-8,10H2,1-2H3/t11-,15-/m0/s1
InChIKeyQEQBICVQAHCCEY-NHYWBVRUSA-N
XLogP2.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
4-(2-diazoacetyl)-1-[(2,4-dimethoxyphenyl)methyl]azetidin-2-one
CID 54501513
N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide
CID 146118451
(4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-3,4-dihydropyridin-2-one
CID 102049603
1-[(2,4-dimethoxyphenyl)methyl]-6-ethylpiperazine-2,5-dione
CID 64971367
(5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110123078
N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-phenylacetamide
CID 146118443
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
3-[(2,4-dimethoxyphenyl)methyl]-2-phenyl-1,3-thiazolidin-4-one
CID 3364684
N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-methoxyacetamide
CID 146118435
1-[(2,4-dimethoxyphenyl)methyl]-N'-hydroxy-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide
CID 138703313
(4aS,8aR)-6-[(2,4-dimethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133130200

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione?
The IUPAC name of (3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione (CID 124567118) is (3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione.
What is the SMILES notation for (3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione?
The canonical SMILES for (3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione is COc1ccc(CN2C(=O)C[C@@H]3CCC(=O)C[C@@H]32)c(OC)c1.
What is the InChIKey of (3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione?
The InChIKey is QEQBICVQAHCCEY-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-14-6-4-12(16(9-14)22-2)10-18-15-8-13(19)5-3-11(15)7-17(18)20/h4,6,9,11,15H,3,5,7-8,10H2,1-2H3/t11-,15-/m0/s1.
What are the key properties of (3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione?
(3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione has a molecular weight of 303.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione is sourced from PubChem (CID 124567118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).