methanesulfonic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;hydrate

C20H26N2O7S — CID 6918119

IUPACmethanesulfonic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;hydrate
SMILESCS(=O)(=O)O.O.O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H20N2O3.CH4O3S.H2O/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;1-5(2,3)4;/h1-4,9,11-14,20H,5-8,10H2;1H3,(H,2,3,4);1H2/t11?,12-,13+,14?;;
InChIKeyQTFFGPOXNNGTGZ-RCSCTSIBSA-N
MW438.50 g/mol
LogP1.20
Rot. Bonds2

About methanesulfonic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;hydrate

methanesulfonic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;hydrate (PubChem CID 6918119) has the molecular formula C20H26N2O7S and a molecular weight of 438.50 g/mol. Its IUPAC name is methanesulfonic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;hydrate.

Molecular Properties

Compound Namemethanesulfonic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;hydrate
PubChem CID6918119
Molecular FormulaC20H26N2O7S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Namemethanesulfonic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;hydrate
SMILESCS(=O)(=O)O.O.O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H20N2O3.CH4O3S.H2O/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;1-5(2,3)4;/h1-4,9,11-14,20H,5-8,10H2;1H3,(H,2,3,4);1H2/t11?,12-,13+,14?;;
InChIKeyQTFFGPOXNNGTGZ-RCSCTSIBSA-N
XLogP1.20
TPSA148.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tropisetron
CID 656665
(1-(2-((Methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate
CID 119376
Tropisetron hydrochloride
CID 656664
Dolasetron
CID 3033818
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylic acid ester monohydrochloride
CID 9818540
Dolasetron mesylate
CID 3033817
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
(3R)-10-oxo-8-azatricyclo[5.3.1.03,8]undec-5-yl 1H-indole-3-carboxylate
CID 60654
[1-[2-(Methanesulfonamido)ethyl]piperidin-4-yl]methyl 1-(tritritiomethyl)indole-3-carboxylate
CID 44559101
(1-butylpiperidin-4-yl)methyl 1H-indole-3-carboxylate
CID 10852772
(2-methyl-4-oxo-2-azabicyclo[3.3.1]nonan-8-yl) 1H-indole-3-carboxylate
CID 44287643
1H-indole-3-carboxylic acid 1-(3-carboxy-propyl)-piperidin-4-ylmethyl ester
CID 53318069

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;hydrate?
The IUPAC name of methanesulfonic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;hydrate (CID 6918119) is methanesulfonic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;hydrate.
What is the SMILES notation for methanesulfonic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;hydrate?
The canonical SMILES for methanesulfonic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;hydrate is CS(=O)(=O)O.O.O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12.
What is the InChIKey of methanesulfonic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;hydrate?
The InChIKey is QTFFGPOXNNGTGZ-RCSCTSIBSA-N. The full InChI is InChI=1S/C19H20N2O3.CH4O3S.H2O/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;1-5(2,3)4;/h1-4,9,11-14,20H,5-8,10H2;1H3,(H,2,3,4);1H2/t11?,12-,13+,14?;;.
What are the key properties of methanesulfonic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;hydrate?
methanesulfonic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;hydrate has a molecular weight of 438.50 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;hydrate is sourced from PubChem (CID 6918119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).