ethyl 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-dihydroindol-1-ium-3-carboxylate

C20H29N2O2+ — CID 173353468

IUPACethyl 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-dihydroindol-1-ium-3-carboxylate
SMILESCCOC(=O)C1(C)C[NH+](C2CC3CCC(C2)N3C)c2ccccc21
InChIInChI=1S/C20H28N2O2/c1-4-24-19(23)20(2)13-22(18-8-6-5-7-17(18)20)16-11-14-9-10-15(12-16)21(14)3/h5-8,14-16H,4,9-13H2,1-3H3/p+1
InChIKeyHMFJBRQQJPQUCI-UHFFFAOYSA-O
MW329.46 g/mol
LogP1.66
Rot. Bonds3

About ethyl 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-dihydroindol-1-ium-3-carboxylate

ethyl 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-dihydroindol-1-ium-3-carboxylate (PubChem CID 173353468) has the molecular formula C20H29N2O2+ and a molecular weight of 329.46 g/mol. Its IUPAC name is ethyl 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-dihydroindol-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-dihydroindol-1-ium-3-carboxylate
PubChem CID173353468
Molecular FormulaC20H29N2O2+
Molecular Weight329.46 g/mol
Exact Mass329.22
IUPAC Nameethyl 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-dihydroindol-1-ium-3-carboxylate
SMILESCCOC(=O)C1(C)C[NH+](C2CC3CCC(C2)N3C)c2ccccc21
InChIInChI=1S/C20H28N2O2/c1-4-24-19(23)20(2)13-22(18-8-6-5-7-17(18)20)16-11-14-9-10-15(12-16)21(14)3/h5-8,14-16H,4,9-13H2,1-3H3/p+1
InChIKeyHMFJBRQQJPQUCI-UHFFFAOYSA-O
XLogP1.66
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-dihydroindol-1-ium-3-carboxylate with MolForge

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Related Compounds

ethyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 3040375
ethyl (1S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 161298426
10,10-dimethyl-9-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]anthracen-9-ol
CID 154154453
ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate
CID 43322154
ethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate
CID 134838431
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
ethyl 1-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-8-carboxylate;hydrochloride
CID 157064125
ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate
CID 744798
ethyl 1-benzyl-3-methyl-4-methylidenepiperidine-3-carboxylate
CID 135019118
ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
CID 135068416
benzyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11054920
ethyl 1,3-dimethyl-4-(1-phenylethylamino)piperidine-3-carboxylate
CID 6422169

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-dihydroindol-1-ium-3-carboxylate?
The IUPAC name of ethyl 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-dihydroindol-1-ium-3-carboxylate (CID 173353468) is ethyl 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-dihydroindol-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-dihydroindol-1-ium-3-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-dihydroindol-1-ium-3-carboxylate is CCOC(=O)C1(C)C[NH+](C2CC3CCC(C2)N3C)c2ccccc21.
What is the InChIKey of ethyl 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-dihydroindol-1-ium-3-carboxylate?
The InChIKey is HMFJBRQQJPQUCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N2O2/c1-4-24-19(23)20(2)13-22(18-8-6-5-7-17(18)20)16-11-14-9-10-15(12-16)21(14)3/h5-8,14-16H,4,9-13H2,1-3H3/p+1.
What are the key properties of ethyl 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-dihydroindol-1-ium-3-carboxylate?
ethyl 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-dihydroindol-1-ium-3-carboxylate has a molecular weight of 329.46 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-dihydroindol-1-ium-3-carboxylate is sourced from PubChem (CID 173353468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).