[[1-(2-methoxy-2-oxoethyl)indol-5-yl]-methylamino] sulfite

C12H13N2O5S- — CID 174720254

IUPAC[[1-(2-methoxy-2-oxoethyl)indol-5-yl]-methylamino] sulfite
SMILESCOC(=O)Cn1ccc2cc(N(C)OS(=O)[O-])ccc21
InChIInChI=1S/C12H14N2O5S/c1-13(19-20(16)17)10-3-4-11-9(7-10)5-6-14(11)8-12(15)18-2/h3-7H,8H2,1-2H3,(H,16,17)/p-1
InChIKeyPGBIJBVGAVERKO-UHFFFAOYSA-M
MW297.31 g/mol
LogP0.98
Rot. Bonds5

About [[1-(2-methoxy-2-oxoethyl)indol-5-yl]-methylamino] sulfite

[[1-(2-methoxy-2-oxoethyl)indol-5-yl]-methylamino] sulfite (PubChem CID 174720254) has the molecular formula C12H13N2O5S- and a molecular weight of 297.31 g/mol. Its IUPAC name is [[1-(2-methoxy-2-oxoethyl)indol-5-yl]-methylamino] sulfite.

Molecular Properties

Compound Name[[1-(2-methoxy-2-oxoethyl)indol-5-yl]-methylamino] sulfite
PubChem CID174720254
Molecular FormulaC12H13N2O5S-
Molecular Weight297.31 g/mol
Exact Mass297.06
IUPAC Name[[1-(2-methoxy-2-oxoethyl)indol-5-yl]-methylamino] sulfite
SMILESCOC(=O)Cn1ccc2cc(N(C)OS(=O)[O-])ccc21
InChIInChI=1S/C12H14N2O5S/c1-13(19-20(16)17)10-3-4-11-9(7-10)5-6-14(11)8-12(15)18-2/h3-7H,8H2,1-2H3,(H,16,17)/p-1
InChIKeyPGBIJBVGAVERKO-UHFFFAOYSA-M
XLogP0.98
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 90448
CID 90448
CID 652683
CID 652683
CID 879823
CID 879823
CID 951682
CID 951682
CID 889768
CID 889768
CID 951799
CID 951799
CID 12361856
CID 12361856
CID 12361768
CID 12361768
CID 713485
CID 713485
CID 1951180
CID 1951180
CID 24747121
CID 24747121
CID 6499096
CID 6499096

Frequently Asked Questions

What is the IUPAC name of [[1-(2-methoxy-2-oxoethyl)indol-5-yl]-methylamino] sulfite?
The IUPAC name of [[1-(2-methoxy-2-oxoethyl)indol-5-yl]-methylamino] sulfite (CID 174720254) is [[1-(2-methoxy-2-oxoethyl)indol-5-yl]-methylamino] sulfite.
What is the SMILES notation for [[1-(2-methoxy-2-oxoethyl)indol-5-yl]-methylamino] sulfite?
The canonical SMILES for [[1-(2-methoxy-2-oxoethyl)indol-5-yl]-methylamino] sulfite is COC(=O)Cn1ccc2cc(N(C)OS(=O)[O-])ccc21.
What is the InChIKey of [[1-(2-methoxy-2-oxoethyl)indol-5-yl]-methylamino] sulfite?
The InChIKey is PGBIJBVGAVERKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N2O5S/c1-13(19-20(16)17)10-3-4-11-9(7-10)5-6-14(11)8-12(15)18-2/h3-7H,8H2,1-2H3,(H,16,17)/p-1.
What are the key properties of [[1-(2-methoxy-2-oxoethyl)indol-5-yl]-methylamino] sulfite?
[[1-(2-methoxy-2-oxoethyl)indol-5-yl]-methylamino] sulfite has a molecular weight of 297.31 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(2-methoxy-2-oxoethyl)indol-5-yl]-methylamino] sulfite is sourced from PubChem (CID 174720254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).