methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate

C18H24N2O5S — CID 57330916

IUPACmethanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
SMILESCN1[C@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2.CS(=O)(=O)O
InChIInChI=1S/C17H20N2O2.CH4O3S/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16;1-5(2,3)4/h2-5,10-13,18H,6-9H2,1H3;1H3,(H,2,3,4)/t11-,12-;/m0./s1
InChIKeyFFTYLXTULVZQRZ-FXMYHANSSA-N
MW380.47 g/mol
LogP2.45
Rot. Bonds2

About methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate

methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate (PubChem CID 57330916) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
PubChem CID57330916
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Namemethanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
SMILESCN1[C@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2.CS(=O)(=O)O
InChIInChI=1S/C17H20N2O2.CH4O3S/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16;1-5(2,3)4/h2-5,10-13,18H,6-9H2,1H3;1H3,(H,2,3,4)/t11-,12-;/m0./s1
InChIKeyFFTYLXTULVZQRZ-FXMYHANSSA-N
XLogP2.45
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-deuterio-1H-indole-3-carboxylate
CID 89080439
2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 164512876
[8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 89080474
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 75059242
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate
CID 45280622
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-hydroxy-1H-indole-3-carboxylate
CID 154699579
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-1H-indole-3-carboxylate
CID 14578818
[(1R,5S,6R)-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1H-indole-3-carboxylate
CID 23376538
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 118950004
[(1S,5R)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 6,7-dideuterio-1H-indole-3-carboxylate
CID 45280388
[(3S,7R,10R)-10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate
CID 91617591
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 118950029

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate?
The IUPAC name of methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate (CID 57330916) is methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate.
What is the SMILES notation for methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate?
The canonical SMILES for methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate is CN1[C@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate?
The InChIKey is FFTYLXTULVZQRZ-FXMYHANSSA-N. The full InChI is InChI=1S/C17H20N2O2.CH4O3S/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16;1-5(2,3)4/h2-5,10-13,18H,6-9H2,1H3;1H3,(H,2,3,4)/t11-,12-;/m0./s1.
What are the key properties of methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate?
methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate is sourced from PubChem (CID 57330916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).