1-(2,2-dimethylpropanoyl)-6-pyridin-4-yl-3-[1-(sulfinatoamino)ethyl]indole

C20H22N3O3S- — CID 166911299

IUPAC1-(2,2-dimethylpropanoyl)-6-pyridin-4-yl-3-[1-(sulfinatoamino)ethyl]indole
SMILESCC(NS(=O)[O-])c1cn(C(=O)C(C)(C)C)c2cc(-c3ccncc3)ccc12
InChIInChI=1S/C20H23N3O3S/c1-13(22-27(25)26)17-12-23(19(24)20(2,3)4)18-11-15(5-6-16(17)18)14-7-9-21-10-8-14/h5-13,22H,1-4H3,(H,25,26)/p-1
InChIKeyCUZQDVJOLPJNKJ-UHFFFAOYSA-M
MW384.48 g/mol
LogP3.83
Rot. Bonds4

About 1-(2,2-dimethylpropanoyl)-6-pyridin-4-yl-3-[1-(sulfinatoamino)ethyl]indole

1-(2,2-dimethylpropanoyl)-6-pyridin-4-yl-3-[1-(sulfinatoamino)ethyl]indole (PubChem CID 166911299) has the molecular formula C20H22N3O3S- and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-6-pyridin-4-yl-3-[1-(sulfinatoamino)ethyl]indole.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)-6-pyridin-4-yl-3-[1-(sulfinatoamino)ethyl]indole
PubChem CID166911299
Molecular FormulaC20H22N3O3S-
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name1-(2,2-dimethylpropanoyl)-6-pyridin-4-yl-3-[1-(sulfinatoamino)ethyl]indole
SMILESCC(NS(=O)[O-])c1cn(C(=O)C(C)(C)C)c2cc(-c3ccncc3)ccc12
InChIInChI=1S/C20H23N3O3S/c1-13(22-27(25)26)17-12-23(19(24)20(2,3)4)18-11-15(5-6-16(17)18)14-7-9-21-10-8-14/h5-13,22H,1-4H3,(H,25,26)/p-1
InChIKeyCUZQDVJOLPJNKJ-UHFFFAOYSA-M
XLogP3.83
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-6-pyridin-4-yl-3-[1-(sulfinatoamino)ethyl]indole?
The IUPAC name of 1-(2,2-dimethylpropanoyl)-6-pyridin-4-yl-3-[1-(sulfinatoamino)ethyl]indole (CID 166911299) is 1-(2,2-dimethylpropanoyl)-6-pyridin-4-yl-3-[1-(sulfinatoamino)ethyl]indole.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-6-pyridin-4-yl-3-[1-(sulfinatoamino)ethyl]indole?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)-6-pyridin-4-yl-3-[1-(sulfinatoamino)ethyl]indole is CC(NS(=O)[O-])c1cn(C(=O)C(C)(C)C)c2cc(-c3ccncc3)ccc12.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)-6-pyridin-4-yl-3-[1-(sulfinatoamino)ethyl]indole?
The InChIKey is CUZQDVJOLPJNKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23N3O3S/c1-13(22-27(25)26)17-12-23(19(24)20(2,3)4)18-11-15(5-6-16(17)18)14-7-9-21-10-8-14/h5-13,22H,1-4H3,(H,25,26)/p-1.
What are the key properties of 1-(2,2-dimethylpropanoyl)-6-pyridin-4-yl-3-[1-(sulfinatoamino)ethyl]indole?
1-(2,2-dimethylpropanoyl)-6-pyridin-4-yl-3-[1-(sulfinatoamino)ethyl]indole has a molecular weight of 384.48 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)-6-pyridin-4-yl-3-[1-(sulfinatoamino)ethyl]indole is sourced from PubChem (CID 166911299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).