N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-2-yl]ethanamine oxide

C17H25N3O3S — CID 171035544

IUPACN,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-2-yl]ethanamine oxide
SMILESC[N+](C)([O-])CCc1cc2cc(CS(=O)(=O)N3CCCC3)ccc2[nH]1
InChIInChI=1S/C17H25N3O3S/c1-20(2,21)10-7-16-12-15-11-14(5-6-17(15)18-16)13-24(22,23)19-8-3-4-9-19/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3
InChIKeyURXYGGDSBGDLAF-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.21
Rot. Bonds6

About N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-2-yl]ethanamine oxide

N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-2-yl]ethanamine oxide (PubChem CID 171035544) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-2-yl]ethanamine oxide.

Molecular Properties

Compound NameN,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-2-yl]ethanamine oxide
PubChem CID171035544
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC NameN,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-2-yl]ethanamine oxide
SMILESC[N+](C)([O-])CCc1cc2cc(CS(=O)(=O)N3CCCC3)ccc2[nH]1
InChIInChI=1S/C17H25N3O3S/c1-20(2,21)10-7-16-12-15-11-14(5-6-17(15)18-16)13-24(22,23)19-8-3-4-9-19/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3
InChIKeyURXYGGDSBGDLAF-UHFFFAOYSA-N
XLogP2.21
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Sumatriptan
CID 5358
Almotriptan
CID 123606
Naratriptan
CID 4440
Naratriptan Hydrochloride
CID 60875
N-Methyl-3-(((2R)-1-methyl-2-pyrrolidinyl)methyl)-1H-indole-5-methanesulfonamide
CID 132552
N-[2-(9H-carbazol-1-yl)phenyl]methanesulfonamide
CID 131800959
(3H)sumatriptan
CID 53325948
N-[(1,2-dimethylindol-5-yl)methyl]ethanesulfonamide
CID 5158944
N,N-dimethyl-2-[5-[(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]ethanamine
CID 9819150
C-(3-{2-[(S)-3-(Benzylamino-methyl)-pyrrolidin-1-yl]-ethyl}-1H-indol-5-yl)-N-methyl-methanesulfonamide
CID 9867902
2-[5-[(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indol-3-yl]-N,N-dimethylethanamine
CID 9998879
2-[5-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-1H-indol-3-yl]-N,N-dimethylethanamine
CID 10021702

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-2-yl]ethanamine oxide?
The IUPAC name of N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-2-yl]ethanamine oxide (CID 171035544) is N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-2-yl]ethanamine oxide.
What is the SMILES notation for N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-2-yl]ethanamine oxide?
The canonical SMILES for N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-2-yl]ethanamine oxide is C[N+](C)([O-])CCc1cc2cc(CS(=O)(=O)N3CCCC3)ccc2[nH]1.
What is the InChIKey of N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-2-yl]ethanamine oxide?
The InChIKey is URXYGGDSBGDLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-20(2,21)10-7-16-12-15-11-14(5-6-17(15)18-16)13-24(22,23)19-8-3-4-9-19/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-2-yl]ethanamine oxide?
N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-2-yl]ethanamine oxide has a molecular weight of 351.47 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-2-yl]ethanamine oxide is sourced from PubChem (CID 171035544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).