3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride

C17H24ClNO3 — CID 22210568

IUPAC3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
SMILESCOc1ccc(C23CCC(=O)CC2N(C)CC3)cc1OC.Cl
InChIInChI=1S/C17H23NO3.ClH/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3;/h4-5,10,16H,6-9,11H2,1-3H3;1H
InChIKeyAWTUIVVWCZGIAQ-UHFFFAOYSA-N
MW325.84 g/mol
LogP2.82
Rot. Bonds3

About 3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride

3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride (PubChem CID 22210568) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride.

Molecular Properties

Compound Name3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
PubChem CID22210568
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
SMILESCOc1ccc(C23CCC(=O)CC2N(C)CC3)cc1OC.Cl
InChIInChI=1S/C17H23NO3.ClH/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3;/h4-5,10,16H,6-9,11H2,1-3H3;1H
InChIKeyAWTUIVVWCZGIAQ-UHFFFAOYSA-N
XLogP2.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride with MolForge

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Related Compounds

(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
CID 102464596
(3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 90901794
(3aS,7aS)-3a-(3-butoxy-4-methoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 176509980
3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 171562815
(3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 171562778
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine
CID 174066587
3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one
CID 171567422
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
(3aS,6E,7aS)-3a-(3,4-dimethoxyphenyl)-6-(2-methoxypropan-2-yloxymethylidene)-1-methyl-2,3,4,5,7,7a-hexahydroindole
CID 170285017

Frequently Asked Questions

What is the IUPAC name of 3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride?
The IUPAC name of 3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride (CID 22210568) is 3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride.
What is the SMILES notation for 3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride?
The canonical SMILES for 3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride is COc1ccc(C23CCC(=O)CC2N(C)CC3)cc1OC.Cl.
What is the InChIKey of 3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride?
The InChIKey is AWTUIVVWCZGIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3.ClH/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3;/h4-5,10,16H,6-9,11H2,1-3H3;1H.
What are the key properties of 3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride?
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride is sourced from PubChem (CID 22210568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).