[[1-[3-(1-hydroxy-1-phenylethyl)phenyl]indol-6-yl]-methylamino] sulfite

C23H21N2O4S- — CID 174905746

IUPAC[[1-[3-(1-hydroxy-1-phenylethyl)phenyl]indol-6-yl]-methylamino] sulfite
SMILESCN(OS(=O)[O-])c1ccc2ccn(-c3cccc(C(C)(O)c4ccccc4)c3)c2c1
InChIInChI=1S/C23H22N2O4S/c1-23(26,18-7-4-3-5-8-18)19-9-6-10-21(15-19)25-14-13-17-11-12-20(16-22(17)25)24(2)29-30(27)28/h3-16,26H,1-2H3,(H,27,28)/p-1
InChIKeySGJFNXUAIJYZCY-UHFFFAOYSA-M
MW421.50 g/mol
LogP4.05
Rot. Bonds6

About [[1-[3-(1-hydroxy-1-phenylethyl)phenyl]indol-6-yl]-methylamino] sulfite

[[1-[3-(1-hydroxy-1-phenylethyl)phenyl]indol-6-yl]-methylamino] sulfite (PubChem CID 174905746) has the molecular formula C23H21N2O4S- and a molecular weight of 421.50 g/mol. Its IUPAC name is [[1-[3-(1-hydroxy-1-phenylethyl)phenyl]indol-6-yl]-methylamino] sulfite.

Molecular Properties

Compound Name[[1-[3-(1-hydroxy-1-phenylethyl)phenyl]indol-6-yl]-methylamino] sulfite
PubChem CID174905746
Molecular FormulaC23H21N2O4S-
Molecular Weight421.50 g/mol
Exact Mass421.12
IUPAC Name[[1-[3-(1-hydroxy-1-phenylethyl)phenyl]indol-6-yl]-methylamino] sulfite
SMILESCN(OS(=O)[O-])c1ccc2ccn(-c3cccc(C(C)(O)c4ccccc4)c3)c2c1
InChIInChI=1S/C23H22N2O4S/c1-23(26,18-7-4-3-5-8-18)19-9-6-10-21(15-19)25-14-13-17-11-12-20(16-22(17)25)24(2)29-30(27)28/h3-16,26H,1-2H3,(H,27,28)/p-1
InChIKeySGJFNXUAIJYZCY-UHFFFAOYSA-M
XLogP4.05
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[1-[3-(1-hydroxy-1-phenylethyl)phenyl]indol-6-yl]-methylamino] sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[1-[3-(1-hydroxy-1-phenylethyl)phenyl]indol-6-yl]-methylamino] sulfite?
The IUPAC name of [[1-[3-(1-hydroxy-1-phenylethyl)phenyl]indol-6-yl]-methylamino] sulfite (CID 174905746) is [[1-[3-(1-hydroxy-1-phenylethyl)phenyl]indol-6-yl]-methylamino] sulfite.
What is the SMILES notation for [[1-[3-(1-hydroxy-1-phenylethyl)phenyl]indol-6-yl]-methylamino] sulfite?
The canonical SMILES for [[1-[3-(1-hydroxy-1-phenylethyl)phenyl]indol-6-yl]-methylamino] sulfite is CN(OS(=O)[O-])c1ccc2ccn(-c3cccc(C(C)(O)c4ccccc4)c3)c2c1.
What is the InChIKey of [[1-[3-(1-hydroxy-1-phenylethyl)phenyl]indol-6-yl]-methylamino] sulfite?
The InChIKey is SGJFNXUAIJYZCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22N2O4S/c1-23(26,18-7-4-3-5-8-18)19-9-6-10-21(15-19)25-14-13-17-11-12-20(16-22(17)25)24(2)29-30(27)28/h3-16,26H,1-2H3,(H,27,28)/p-1.
What are the key properties of [[1-[3-(1-hydroxy-1-phenylethyl)phenyl]indol-6-yl]-methylamino] sulfite?
[[1-[3-(1-hydroxy-1-phenylethyl)phenyl]indol-6-yl]-methylamino] sulfite has a molecular weight of 421.50 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[3-(1-hydroxy-1-phenylethyl)phenyl]indol-6-yl]-methylamino] sulfite is sourced from PubChem (CID 174905746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).