3-amino-5-chloro-6-(2,3-dihydroxypropylsulfanyl)-1,3-dihydroindol-2-one

C11H13ClN2O3S — CID 79682179

IUPAC3-amino-5-chloro-6-(2,3-dihydroxypropylsulfanyl)-1,3-dihydroindol-2-one
SMILESNC1C(=O)Nc2cc(SCC(O)CO)c(Cl)cc21
InChIInChI=1S/C11H13ClN2O3S/c12-7-1-6-8(14-11(17)10(6)13)2-9(7)18-4-5(16)3-15/h1-2,5,10,15-16H,3-4,13H2,(H,14,17)
InChIKeyYFLNYSCQUHKFNK-UHFFFAOYSA-N
MW288.76 g/mol
LogP0.74
Rot. Bonds4

About 3-amino-5-chloro-6-(2,3-dihydroxypropylsulfanyl)-1,3-dihydroindol-2-one

3-amino-5-chloro-6-(2,3-dihydroxypropylsulfanyl)-1,3-dihydroindol-2-one (PubChem CID 79682179) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is 3-amino-5-chloro-6-(2,3-dihydroxypropylsulfanyl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-amino-5-chloro-6-(2,3-dihydroxypropylsulfanyl)-1,3-dihydroindol-2-one
PubChem CID79682179
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Name3-amino-5-chloro-6-(2,3-dihydroxypropylsulfanyl)-1,3-dihydroindol-2-one
SMILESNC1C(=O)Nc2cc(SCC(O)CO)c(Cl)cc21
InChIInChI=1S/C11H13ClN2O3S/c12-7-1-6-8(14-11(17)10(6)13)2-9(7)18-4-5(16)3-15/h1-2,5,10,15-16H,3-4,13H2,(H,14,17)
InChIKeyYFLNYSCQUHKFNK-UHFFFAOYSA-N
XLogP0.74
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-6-(2,3-dihydroxypropylsulfanyl)-1,3-dihydroindol-2-one?
The IUPAC name of 3-amino-5-chloro-6-(2,3-dihydroxypropylsulfanyl)-1,3-dihydroindol-2-one (CID 79682179) is 3-amino-5-chloro-6-(2,3-dihydroxypropylsulfanyl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-amino-5-chloro-6-(2,3-dihydroxypropylsulfanyl)-1,3-dihydroindol-2-one?
The canonical SMILES for 3-amino-5-chloro-6-(2,3-dihydroxypropylsulfanyl)-1,3-dihydroindol-2-one is NC1C(=O)Nc2cc(SCC(O)CO)c(Cl)cc21.
What is the InChIKey of 3-amino-5-chloro-6-(2,3-dihydroxypropylsulfanyl)-1,3-dihydroindol-2-one?
The InChIKey is YFLNYSCQUHKFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c12-7-1-6-8(14-11(17)10(6)13)2-9(7)18-4-5(16)3-15/h1-2,5,10,15-16H,3-4,13H2,(H,14,17).
What are the key properties of 3-amino-5-chloro-6-(2,3-dihydroxypropylsulfanyl)-1,3-dihydroindol-2-one?
3-amino-5-chloro-6-(2,3-dihydroxypropylsulfanyl)-1,3-dihydroindol-2-one has a molecular weight of 288.76 g/mol, XLogP of 0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-6-(2,3-dihydroxypropylsulfanyl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 79682179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).