1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one

C17H24FNO3 — CID 177037119

IUPAC1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one
SMILESCN1CCC2CCC(=O)CC21.COc1cccc(F)c1OC
InChIInChI=1S/C9H15NO.C8H9FO2/c1-10-5-4-7-2-3-8(11)6-9(7)10;1-10-7-5-3-4-6(9)8(7)11-2/h7,9H,2-6H2,1H3;3-5H,1-2H3
InChIKeyNLSBRULAVCUMKK-UHFFFAOYSA-N
MW309.38 g/mol
LogP2.90
Rot. Bonds2

About 1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one

1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one (PubChem CID 177037119) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is 1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one.

Molecular Properties

Compound Name1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one
PubChem CID177037119
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one
SMILESCN1CCC2CCC(=O)CC21.COc1cccc(F)c1OC
InChIInChI=1S/C9H15NO.C8H9FO2/c1-10-5-4-7-2-3-8(11)6-9(7)10;1-10-7-5-3-4-6(9)8(7)11-2/h7,9H,2-6H2,1H3;3-5H,1-2H3
InChIKeyNLSBRULAVCUMKK-UHFFFAOYSA-N
XLogP2.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one with MolForge

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Related Compounds

3-(2,6-dimethoxyphenyl)cyclopentan-1-one
CID 112705599
[(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone
CID 110136269
(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
CID 26742556
(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95316336
6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 139838671
4-(3-fluoro-2-methoxyphenyl)-1-methylpiperidine
CID 58103915
(1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 24840160
1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one
CID 171567428
1-[3-(2-fluoro-6-methoxyphenoxy)propyl]pyrrolidine
CID 135155342
1-(2-fluoro-6-methoxyphenyl)pyrrolidin-2-one
CID 166609101
3-[(2-methoxyphenyl)methyl]cyclopentan-1-one
CID 64521537
(4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
CID 56990672

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one?
The IUPAC name of 1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one (CID 177037119) is 1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one.
What is the SMILES notation for 1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one?
The canonical SMILES for 1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one is CN1CCC2CCC(=O)CC21.COc1cccc(F)c1OC.
What is the InChIKey of 1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one?
The InChIKey is NLSBRULAVCUMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO.C8H9FO2/c1-10-5-4-7-2-3-8(11)6-9(7)10;1-10-7-5-3-4-6(9)8(7)11-2/h7,9H,2-6H2,1H3;3-5H,1-2H3.
What are the key properties of 1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one?
1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one has a molecular weight of 309.38 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one is sourced from PubChem (CID 177037119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).