1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one

C20H31NO3 — CID 171567506

IUPAC1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one
SMILESCCC1(C)C(=O)CCC2CCN(C)C21.COc1ccccc1OC
InChIInChI=1S/C12H21NO.C8H10O2/c1-4-12(2)10(14)6-5-9-7-8-13(3)11(9)12;1-9-7-5-3-4-6-8(7)10-2/h9,11H,4-8H2,1-3H3;3-6H,1-2H3
InChIKeyFVZNRZCEBGIXQD-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.79
Rot. Bonds3

About 1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one

1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one (PubChem CID 171567506) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one.

Molecular Properties

Compound Name1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one
PubChem CID171567506
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one
SMILESCCC1(C)C(=O)CCC2CCN(C)C21.COc1ccccc1OC
InChIInChI=1S/C12H21NO.C8H10O2/c1-4-12(2)10(14)6-5-9-7-8-13(3)11(9)12;1-9-7-5-3-4-6-8(7)10-2/h9,11H,4-8H2,1-3H3;3-6H,1-2H3
InChIKeyFVZNRZCEBGIXQD-UHFFFAOYSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) N,N-dimethylcarbamate
CID 170747098
1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one
CID 171567428
1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite
CID 170747084
1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one
CID 177037119
2-ethyl-3-(2-ethylphenoxy)-2-methylcyclobutan-1-one
CID 66368471
tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene
CID 170747378
1-(2-methoxyphenyl)-2,2-dimethylpyrrolidin-3-one
CID 117016937
(7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane
CID 171567539
4-ethylsulfonyl-2-(2-methoxyphenyl)-1-methylpiperazine
CID 110293209
1,2-dimethoxybenzene;1,7-dimethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one
CID 171562818
(2S)-4-(1-ethylpiperidin-4-yl)-2-(2-methoxyphenyl)-1-methylpiperazine
CID 125017271
cis-(2S,4R)-2-amino-2-(2-methoxyphenyl)-4-methylcyclohexan-1-one
CID 142560384

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one?
The IUPAC name of 1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one (CID 171567506) is 1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one.
What is the SMILES notation for 1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one?
The canonical SMILES for 1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one is CCC1(C)C(=O)CCC2CCN(C)C21.COc1ccccc1OC.
What is the InChIKey of 1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one?
The InChIKey is FVZNRZCEBGIXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO.C8H10O2/c1-4-12(2)10(14)6-5-9-7-8-13(3)11(9)12;1-9-7-5-3-4-6-8(7)10-2/h9,11H,4-8H2,1-3H3;3-6H,1-2H3.
What are the key properties of 1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one?
1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one has a molecular weight of 333.47 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one is sourced from PubChem (CID 171567506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).