N,N-dimethyl-2-(7-methylsulfinylpyrido[1,2-a]indole-10-carbonyl)oxyethanamine oxide

C18H20N2O4S — CID 87097296

IUPACN,N-dimethyl-2-(7-methylsulfinylpyrido[1,2-a]indole-10-carbonyl)oxyethanamine oxide
SMILESCS(=O)c1ccc2c(C(=O)OCC[N+](C)(C)[O-])c3ccccc3n2c1
InChIInChI=1S/C18H20N2O4S/c1-20(2,22)10-11-24-18(21)17-14-6-4-5-7-15(14)19-12-13(25(3)23)8-9-16(17)19/h4-9,12H,10-11H2,1-3H3
InChIKeyGCJSFLHGHOSFHI-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.56
Rot. Bonds5

About N,N-dimethyl-2-(7-methylsulfinylpyrido[1,2-a]indole-10-carbonyl)oxyethanamine oxide

N,N-dimethyl-2-(7-methylsulfinylpyrido[1,2-a]indole-10-carbonyl)oxyethanamine oxide (PubChem CID 87097296) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is N,N-dimethyl-2-(7-methylsulfinylpyrido[1,2-a]indole-10-carbonyl)oxyethanamine oxide.

Molecular Properties

Compound NameN,N-dimethyl-2-(7-methylsulfinylpyrido[1,2-a]indole-10-carbonyl)oxyethanamine oxide
PubChem CID87097296
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC NameN,N-dimethyl-2-(7-methylsulfinylpyrido[1,2-a]indole-10-carbonyl)oxyethanamine oxide
SMILESCS(=O)c1ccc2c(C(=O)OCC[N+](C)(C)[O-])c3ccccc3n2c1
InChIInChI=1S/C18H20N2O4S/c1-20(2,22)10-11-24-18(21)17-14-6-4-5-7-15(14)19-12-13(25(3)23)8-9-16(17)19/h4-9,12H,10-11H2,1-3H3
InChIKeyGCJSFLHGHOSFHI-UHFFFAOYSA-N
XLogP2.56
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl 7-(2-chloroethylsulfinyl)pyrido[1,2-a]indole-10-carboxylate
CID 66667495
methyl 7-(2-methylsulfinylacetyl)pyrido[1,2-a]indole-10-carboxylate
CID 66667983
2-(dimethylamino)ethyl 7-(3-methoxypropanoyl)pyrido[1,2-a]indole-10-carboxylate
CID 66666818
ethyl 7-sulfamoylpyrido[1,2-a]indole-10-carboxylate
CID 66667458
prop-2-enyl 7-hydroxypyrido[1,2-a]indole-10-carboxylate
CID 66667210
2-(dimethylamino)ethyl 7-cyanopyrido[1,2-a]indole-10-carboxylate
CID 66667646
methyl 7-(2-hydroxyacetyl)pyrido[1,2-a]indole-10-carboxylate
CID 66667573
2-methylprop-2-enyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66667174
propyl 7-(4-oxopentan-2-yloxy)pyrido[1,2-a]indole-10-carboxylate
CID 66666986
methyl 7-(2-methoxyethylsulfonyl)pyrido[1,2-a]indole-10-carboxylate
CID 66667770
methyl 7-phenylmethoxypyrido[1,2-a]indole-10-carboxylate
CID 66667117
4-[(10-ethoxycarbonylpyrido[1,2-a]indol-7-yl)oxymethyl]benzoic acid
CID 69058213

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(7-methylsulfinylpyrido[1,2-a]indole-10-carbonyl)oxyethanamine oxide?
The IUPAC name of N,N-dimethyl-2-(7-methylsulfinylpyrido[1,2-a]indole-10-carbonyl)oxyethanamine oxide (CID 87097296) is N,N-dimethyl-2-(7-methylsulfinylpyrido[1,2-a]indole-10-carbonyl)oxyethanamine oxide.
What is the SMILES notation for N,N-dimethyl-2-(7-methylsulfinylpyrido[1,2-a]indole-10-carbonyl)oxyethanamine oxide?
The canonical SMILES for N,N-dimethyl-2-(7-methylsulfinylpyrido[1,2-a]indole-10-carbonyl)oxyethanamine oxide is CS(=O)c1ccc2c(C(=O)OCC[N+](C)(C)[O-])c3ccccc3n2c1.
What is the InChIKey of N,N-dimethyl-2-(7-methylsulfinylpyrido[1,2-a]indole-10-carbonyl)oxyethanamine oxide?
The InChIKey is GCJSFLHGHOSFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-20(2,22)10-11-24-18(21)17-14-6-4-5-7-15(14)19-12-13(25(3)23)8-9-16(17)19/h4-9,12H,10-11H2,1-3H3.
What are the key properties of N,N-dimethyl-2-(7-methylsulfinylpyrido[1,2-a]indole-10-carbonyl)oxyethanamine oxide?
N,N-dimethyl-2-(7-methylsulfinylpyrido[1,2-a]indole-10-carbonyl)oxyethanamine oxide has a molecular weight of 360.44 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(7-methylsulfinylpyrido[1,2-a]indole-10-carbonyl)oxyethanamine oxide is sourced from PubChem (CID 87097296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).