(7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane

C23H40N2O2 — CID 171567539

IUPAC(7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane
SMILESCC.CN1CCC2CCC(N3CCCC3)C[C@@H]21.COc1ccccc1OC
InChIInChI=1S/C13H24N2.C8H10O2.C2H6/c1-14-9-6-11-4-5-12(10-13(11)14)15-7-2-3-8-15;1-9-7-5-3-4-6-8(7)10-2;1-2/h11-13H,2-10H2,1H3;3-6H,1-2H3;1-2H3/t11?,12?,13-;;/m0../s1
InChIKeySDZYQKOIQSINIO-HCXYENKBSA-N
MW376.59 g/mol
LogP4.68
Rot. Bonds3

About (7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane

(7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane (PubChem CID 171567539) has the molecular formula C23H40N2O2 and a molecular weight of 376.59 g/mol. Its IUPAC name is (7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane.

Molecular Properties

Compound Name(7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane
PubChem CID171567539
Molecular FormulaC23H40N2O2
Molecular Weight376.59 g/mol
Exact Mass376.31
IUPAC Name(7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane
SMILESCC.CN1CCC2CCC(N3CCCC3)C[C@@H]21.COc1ccccc1OC
InChIInChI=1S/C13H24N2.C8H10O2.C2H6/c1-14-9-6-11-4-5-12(10-13(11)14)15-7-2-3-8-15;1-9-7-5-3-4-6-8(7)10-2;1-2/h11-13H,2-10H2,1H3;3-6H,1-2H3;1-2H3/t11?,12?,13-;;/m0../s1
InChIKeySDZYQKOIQSINIO-HCXYENKBSA-N
XLogP4.68
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-dimethoxybenzene;(6R)-1-methyl-6-piperidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;molecular hydrogen
CID 171567392
2-(2-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 10308007
1-cyclohexyl-4-[4-(2-methoxyphenyl)cyclohexyl]piperazine;ethane
CID 143500480
ethane;2-(2-methoxyphenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 142232731
1-(2-methoxyphenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanol
CID 63165717
1-(2-methoxyphenyl)-4-[(1S,3R)-3-methylcyclopentyl]piperazine
CID 782078
(2R,3R,6R)-3-(2-methoxyphenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56911529
3-(2-methoxyphenyl)-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridazine
CID 166260341
4-(2-methoxyphenyl)-1-(4-methyl-9-bicyclo[5.4.1]dodecanyl)piperidine
CID 58772449
2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930320
1-(2-methoxyphenyl)-4-[(3R)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]piperazine
CID 28786689
1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one
CID 171567428

Frequently Asked Questions

What is the IUPAC name of (7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane?
The IUPAC name of (7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane (CID 171567539) is (7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane.
What is the SMILES notation for (7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane?
The canonical SMILES for (7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane is CC.CN1CCC2CCC(N3CCCC3)C[C@@H]21.COc1ccccc1OC.
What is the InChIKey of (7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane?
The InChIKey is SDZYQKOIQSINIO-HCXYENKBSA-N. The full InChI is InChI=1S/C13H24N2.C8H10O2.C2H6/c1-14-9-6-11-4-5-12(10-13(11)14)15-7-2-3-8-15;1-9-7-5-3-4-6-8(7)10-2;1-2/h11-13H,2-10H2,1H3;3-6H,1-2H3;1-2H3/t11?,12?,13-;;/m0../s1.
What are the key properties of (7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane?
(7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane has a molecular weight of 376.59 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane is sourced from PubChem (CID 171567539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).