[6-chloro-1-(2-hydroxy-2-methylpropyl)indol-4-yl]-methoxy-oxoazanium

C13H16ClN2O3+ — CID 145428402

IUPAC[6-chloro-1-(2-hydroxy-2-methylpropyl)indol-4-yl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1cc(Cl)cc2c1ccn2CC(C)(C)O
InChIInChI=1S/C13H16ClN2O3/c1-13(2,17)8-15-5-4-10-11(15)6-9(14)7-12(10)16(18)19-3/h4-7,17H,8H2,1-3H3/q+1
InChIKeyYQUMBCROHRVRGV-UHFFFAOYSA-N
MW283.74 g/mol
LogP3.04
Rot. Bonds4

About [6-chloro-1-(2-hydroxy-2-methylpropyl)indol-4-yl]-methoxy-oxoazanium

[6-chloro-1-(2-hydroxy-2-methylpropyl)indol-4-yl]-methoxy-oxoazanium (PubChem CID 145428402) has the molecular formula C13H16ClN2O3+ and a molecular weight of 283.74 g/mol. Its IUPAC name is [6-chloro-1-(2-hydroxy-2-methylpropyl)indol-4-yl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[6-chloro-1-(2-hydroxy-2-methylpropyl)indol-4-yl]-methoxy-oxoazanium
PubChem CID145428402
Molecular FormulaC13H16ClN2O3+
Molecular Weight283.74 g/mol
Exact Mass283.08
IUPAC Name[6-chloro-1-(2-hydroxy-2-methylpropyl)indol-4-yl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1cc(Cl)cc2c1ccn2CC(C)(C)O
InChIInChI=1S/C13H16ClN2O3/c1-13(2,17)8-15-5-4-10-11(15)6-9(14)7-12(10)16(18)19-3/h4-7,17H,8H2,1-3H3/q+1
InChIKeyYQUMBCROHRVRGV-UHFFFAOYSA-N
XLogP3.04
TPSA54.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-(2-hydroxy-2-methylpropyl)indol-4-yl]-methoxy-oxoazanium?
The IUPAC name of [6-chloro-1-(2-hydroxy-2-methylpropyl)indol-4-yl]-methoxy-oxoazanium (CID 145428402) is [6-chloro-1-(2-hydroxy-2-methylpropyl)indol-4-yl]-methoxy-oxoazanium.
What is the SMILES notation for [6-chloro-1-(2-hydroxy-2-methylpropyl)indol-4-yl]-methoxy-oxoazanium?
The canonical SMILES for [6-chloro-1-(2-hydroxy-2-methylpropyl)indol-4-yl]-methoxy-oxoazanium is CO[N+](=O)c1cc(Cl)cc2c1ccn2CC(C)(C)O.
What is the InChIKey of [6-chloro-1-(2-hydroxy-2-methylpropyl)indol-4-yl]-methoxy-oxoazanium?
The InChIKey is YQUMBCROHRVRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN2O3/c1-13(2,17)8-15-5-4-10-11(15)6-9(14)7-12(10)16(18)19-3/h4-7,17H,8H2,1-3H3/q+1.
What are the key properties of [6-chloro-1-(2-hydroxy-2-methylpropyl)indol-4-yl]-methoxy-oxoazanium?
[6-chloro-1-(2-hydroxy-2-methylpropyl)indol-4-yl]-methoxy-oxoazanium has a molecular weight of 283.74 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-(2-hydroxy-2-methylpropyl)indol-4-yl]-methoxy-oxoazanium is sourced from PubChem (CID 145428402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).