3-amino-6-(3-hydroxypropylsulfanyl)-1,3-dihydroindol-2-one

C11H14N2O2S — CID 66114529

IUPAC3-amino-6-(3-hydroxypropylsulfanyl)-1,3-dihydroindol-2-one
SMILESNC1C(=O)Nc2cc(SCCCO)ccc21
InChIInChI=1S/C11H14N2O2S/c12-10-8-3-2-7(16-5-1-4-14)6-9(8)13-11(10)15/h2-3,6,10,14H,1,4-5,12H2,(H,13,15)
InChIKeyOLJCKPZJEXRAEI-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.11
Rot. Bonds4

About 3-amino-6-(3-hydroxypropylsulfanyl)-1,3-dihydroindol-2-one

3-amino-6-(3-hydroxypropylsulfanyl)-1,3-dihydroindol-2-one (PubChem CID 66114529) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-amino-6-(3-hydroxypropylsulfanyl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-amino-6-(3-hydroxypropylsulfanyl)-1,3-dihydroindol-2-one
PubChem CID66114529
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-amino-6-(3-hydroxypropylsulfanyl)-1,3-dihydroindol-2-one
SMILESNC1C(=O)Nc2cc(SCCCO)ccc21
InChIInChI=1S/C11H14N2O2S/c12-10-8-3-2-7(16-5-1-4-14)6-9(8)13-11(10)15/h2-3,6,10,14H,1,4-5,12H2,(H,13,15)
InChIKeyOLJCKPZJEXRAEI-UHFFFAOYSA-N
XLogP1.11
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(3-hydroxypropylsulfanyl)-1,3-dihydroindol-2-one?
The IUPAC name of 3-amino-6-(3-hydroxypropylsulfanyl)-1,3-dihydroindol-2-one (CID 66114529) is 3-amino-6-(3-hydroxypropylsulfanyl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-amino-6-(3-hydroxypropylsulfanyl)-1,3-dihydroindol-2-one?
The canonical SMILES for 3-amino-6-(3-hydroxypropylsulfanyl)-1,3-dihydroindol-2-one is NC1C(=O)Nc2cc(SCCCO)ccc21.
What is the InChIKey of 3-amino-6-(3-hydroxypropylsulfanyl)-1,3-dihydroindol-2-one?
The InChIKey is OLJCKPZJEXRAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c12-10-8-3-2-7(16-5-1-4-14)6-9(8)13-11(10)15/h2-3,6,10,14H,1,4-5,12H2,(H,13,15).
What are the key properties of 3-amino-6-(3-hydroxypropylsulfanyl)-1,3-dihydroindol-2-one?
3-amino-6-(3-hydroxypropylsulfanyl)-1,3-dihydroindol-2-one has a molecular weight of 238.31 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(3-hydroxypropylsulfanyl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 66114529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).