5-amino-1-(sulfanylmethyl)-3H-indol-2-one

C9H10N2OS — CID 115227602

IUPAC5-amino-1-(sulfanylmethyl)-3H-indol-2-one
SMILESNc1ccc2c(c1)CC(=O)N2CS
InChIInChI=1S/C9H10N2OS/c10-7-1-2-8-6(3-7)4-9(12)11(8)5-13/h1-3,13H,4-5,10H2
InChIKeyNEIOYAZNMLVCMX-UHFFFAOYSA-N
MW194.26 g/mol
LogP1.05
Rot. Bonds1

About 5-amino-1-(sulfanylmethyl)-3H-indol-2-one

5-amino-1-(sulfanylmethyl)-3H-indol-2-one (PubChem CID 115227602) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is 5-amino-1-(sulfanylmethyl)-3H-indol-2-one.

Molecular Properties

Compound Name5-amino-1-(sulfanylmethyl)-3H-indol-2-one
PubChem CID115227602
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name5-amino-1-(sulfanylmethyl)-3H-indol-2-one
SMILESNc1ccc2c(c1)CC(=O)N2CS
InChIInChI=1S/C9H10N2OS/c10-7-1-2-8-6(3-7)4-9(12)11(8)5-13/h1-3,13H,4-5,10H2
InChIKeyNEIOYAZNMLVCMX-UHFFFAOYSA-N
XLogP1.05
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one
CID 64553558
5-amino-1-(3-oxobutyl)-3H-indol-2-one
CID 115235380
5-amino-1-(cyclobutylmethyl)-3H-indol-2-one
CID 65457808
5-amino-1-decyl-3H-indol-2-one
CID 62221874
5-amino-1-nonyl-3H-indol-2-one
CID 43446434
5-amino-1-(cyclohexylmethyl)-3H-indol-2-one
CID 43382539
5-amino-1-(4-oxopentyl)-3H-indol-2-one
CID 115236208
3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile
CID 115233774
6-amino-1-(2-sulfanylethyl)-3,4-dihydroquinolin-2-one
CID 115223654
5-amino-1-[(1-methylpyrazol-3-yl)methyl]-3H-indol-2-one
CID 82867141
4-(5-amino-2-oxo-3H-indol-1-yl)-N-methylbutanamide
CID 63892495
5-amino-1-ethyl-3H-indol-2-one;1-ethyl-5-nitro-3H-indol-2-one
CID 162255854

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(sulfanylmethyl)-3H-indol-2-one?
The IUPAC name of 5-amino-1-(sulfanylmethyl)-3H-indol-2-one (CID 115227602) is 5-amino-1-(sulfanylmethyl)-3H-indol-2-one.
What is the SMILES notation for 5-amino-1-(sulfanylmethyl)-3H-indol-2-one?
The canonical SMILES for 5-amino-1-(sulfanylmethyl)-3H-indol-2-one is Nc1ccc2c(c1)CC(=O)N2CS.
What is the InChIKey of 5-amino-1-(sulfanylmethyl)-3H-indol-2-one?
The InChIKey is NEIOYAZNMLVCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c10-7-1-2-8-6(3-7)4-9(12)11(8)5-13/h1-3,13H,4-5,10H2.
What are the key properties of 5-amino-1-(sulfanylmethyl)-3H-indol-2-one?
5-amino-1-(sulfanylmethyl)-3H-indol-2-one has a molecular weight of 194.26 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(sulfanylmethyl)-3H-indol-2-one is sourced from PubChem (CID 115227602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).