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

C21H31NO3 — CID 171567568

IUPAC3a-(3,4-dimethoxyphenyl)-1-methyl-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one
SMILESCOc1ccc(C23CCN(C)C2CC(=O)C(CC(C)C)C3)cc1OC
InChIInChI=1S/C21H31NO3/c1-14(2)10-15-13-21(8-9-22(3)20(21)12-17(15)23)16-6-7-18(24-4)19(11-16)25-5/h6-7,11,14-15,20H,8-10,12-13H2,1-5H3
InChIKeyZXMPFPFBBBESQE-UHFFFAOYSA-N
MW345.48 g/mol
LogP3.67
Rot. Bonds5

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

3a-(3,4-dimethoxyphenyl)-1-methyl-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one (PubChem CID 171567568) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 3a-(3,4-dimethoxyphenyl)-1-methyl-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one.

Molecular Properties

Compound Name3a-(3,4-dimethoxyphenyl)-1-methyl-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one
PubChem CID171567568
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name3a-(3,4-dimethoxyphenyl)-1-methyl-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one
SMILESCOc1ccc(C23CCN(C)C2CC(=O)C(CC(C)C)C3)cc1OC
InChIInChI=1S/C21H31NO3/c1-14(2)10-15-13-21(8-9-22(3)20(21)12-17(15)23)16-6-7-18(24-4)19(11-16)25-5/h6-7,11,14-15,20H,8-10,12-13H2,1-5H3
InChIKeyZXMPFPFBBBESQE-UHFFFAOYSA-N
XLogP3.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3a-(3,4-dimethoxyphenyl)-1-methyl-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one 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
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
CID 22210568
3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one
CID 171567422
[(3aS,6S,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxymethyl 2-methylpropanoate
CID 171823912
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
3a-(3,4-dimethoxyphenyl)-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,1'-cyclobutane]
CID 171567589
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
(7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one
CID 170423956
3a-(3,4-dimethoxyphenyl)-3',3'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,1'-cyclopentane]
CID 171567504

Frequently Asked Questions

What is the IUPAC name of 3a-(3,4-dimethoxyphenyl)-1-methyl-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one?
The IUPAC name of 3a-(3,4-dimethoxyphenyl)-1-methyl-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one (CID 171567568) is 3a-(3,4-dimethoxyphenyl)-1-methyl-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one.
What is the SMILES notation for 3a-(3,4-dimethoxyphenyl)-1-methyl-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one?
The canonical SMILES for 3a-(3,4-dimethoxyphenyl)-1-methyl-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one is COc1ccc(C23CCN(C)C2CC(=O)C(CC(C)C)C3)cc1OC.
What is the InChIKey of 3a-(3,4-dimethoxyphenyl)-1-methyl-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one?
The InChIKey is ZXMPFPFBBBESQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-14(2)10-15-13-21(8-9-22(3)20(21)12-17(15)23)16-6-7-18(24-4)19(11-16)25-5/h6-7,11,14-15,20H,8-10,12-13H2,1-5H3.
What are the key properties of 3a-(3,4-dimethoxyphenyl)-1-methyl-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one?
3a-(3,4-dimethoxyphenyl)-1-methyl-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one has a molecular weight of 345.48 g/mol, XLogP of 3.67, 5 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-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one is sourced from PubChem (CID 171567568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).