1-methyl-5-[2-(2-sulfanylethylamino)ethyl]-3H-indol-2-one

C13H18N2OS — CID 115224218

IUPAC1-methyl-5-[2-(2-sulfanylethylamino)ethyl]-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(CCNCCS)ccc21
InChIInChI=1S/C13H18N2OS/c1-15-12-3-2-10(4-5-14-6-7-17)8-11(12)9-13(15)16/h2-3,8,14,17H,4-7,9H2,1H3
InChIKeyIVLBINOZXLTGPH-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.27
Rot. Bonds5

About 1-methyl-5-[2-(2-sulfanylethylamino)ethyl]-3H-indol-2-one

1-methyl-5-[2-(2-sulfanylethylamino)ethyl]-3H-indol-2-one (PubChem CID 115224218) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-methyl-5-[2-(2-sulfanylethylamino)ethyl]-3H-indol-2-one.

Molecular Properties

Compound Name1-methyl-5-[2-(2-sulfanylethylamino)ethyl]-3H-indol-2-one
PubChem CID115224218
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-methyl-5-[2-(2-sulfanylethylamino)ethyl]-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(CCNCCS)ccc21
InChIInChI=1S/C13H18N2OS/c1-15-12-3-2-10(4-5-14-6-7-17)8-11(12)9-13(15)16/h2-3,8,14,17H,4-7,9H2,1H3
InChIKeyIVLBINOZXLTGPH-UHFFFAOYSA-N
XLogP1.27
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethylamino]acetamide
CID 115260099
1-methyl-5-[2-(propan-2-ylamino)ethyl]-3H-indol-2-one
CID 82475334
5-[2-(methylamino)ethyl]-1-(3-sulfanylpropyl)-3H-indol-2-one
CID 115225243
N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide
CID 115193913
N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl chloride
CID 115194905
1-methyl-5-[2-[methyl(sulfanylmethyl)amino]ethyl]-3H-indol-2-one
CID 115228405
2-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethylamino]-2-oxoacetic acid
CID 115141454
1-methyl-5-(3-oxobutyl)-3H-indol-2-one
CID 82471813
5-[2-[aminomethyl(methyl)amino]ethyl]-1-methyl-3H-indol-2-one
CID 115226209
N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]butane-1-sulfonamide
CID 110788593
6-[2-(hydroxymethylamino)ethyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 115229304
1-[2-(ethylamino)ethyl]-5-[2-(methylamino)ethyl]-3H-indol-2-one
CID 115206096

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[2-(2-sulfanylethylamino)ethyl]-3H-indol-2-one?
The IUPAC name of 1-methyl-5-[2-(2-sulfanylethylamino)ethyl]-3H-indol-2-one (CID 115224218) is 1-methyl-5-[2-(2-sulfanylethylamino)ethyl]-3H-indol-2-one.
What is the SMILES notation for 1-methyl-5-[2-(2-sulfanylethylamino)ethyl]-3H-indol-2-one?
The canonical SMILES for 1-methyl-5-[2-(2-sulfanylethylamino)ethyl]-3H-indol-2-one is CN1C(=O)Cc2cc(CCNCCS)ccc21.
What is the InChIKey of 1-methyl-5-[2-(2-sulfanylethylamino)ethyl]-3H-indol-2-one?
The InChIKey is IVLBINOZXLTGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-15-12-3-2-10(4-5-14-6-7-17)8-11(12)9-13(15)16/h2-3,8,14,17H,4-7,9H2,1H3.
What are the key properties of 1-methyl-5-[2-(2-sulfanylethylamino)ethyl]-3H-indol-2-one?
1-methyl-5-[2-(2-sulfanylethylamino)ethyl]-3H-indol-2-one has a molecular weight of 250.37 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[2-(2-sulfanylethylamino)ethyl]-3H-indol-2-one is sourced from PubChem (CID 115224218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).