5-chloro-3-hydroxy-6-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroindol-2-one

C12H13ClN2O3 — CID 79336696

IUPAC5-chloro-3-hydroxy-6-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroindol-2-one
SMILESO=C1Nc2cc(N3CCC(O)C3)c(Cl)cc2C1O
InChIInChI=1S/C12H13ClN2O3/c13-8-3-7-9(14-12(18)11(7)17)4-10(8)15-2-1-6(16)5-15/h3-4,6,11,16-17H,1-2,5H2,(H,14,18)
InChIKeyKDTBYULSWYBZBR-UHFFFAOYSA-N
MW268.70 g/mol
LogP0.90
Rot. Bonds1

About 5-chloro-3-hydroxy-6-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroindol-2-one

5-chloro-3-hydroxy-6-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroindol-2-one (PubChem CID 79336696) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 5-chloro-3-hydroxy-6-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-chloro-3-hydroxy-6-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroindol-2-one
PubChem CID79336696
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name5-chloro-3-hydroxy-6-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroindol-2-one
SMILESO=C1Nc2cc(N3CCC(O)C3)c(Cl)cc2C1O
InChIInChI=1S/C12H13ClN2O3/c13-8-3-7-9(14-12(18)11(7)17)4-10(8)15-2-1-6(16)5-15/h3-4,6,11,16-17H,1-2,5H2,(H,14,18)
InChIKeyKDTBYULSWYBZBR-UHFFFAOYSA-N
XLogP0.90
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-6-(3-hydroxypyrrolidin-1-yl)-3-(methylamino)-1,3-dihydroindol-2-one
CID 79349114
6-(azepan-1-yl)-5-chloro-3-hydroxy-1,3-dihydroindol-2-one
CID 79336064
5-chloro-3-hydroxy-6-(4-propan-2-ylpiperidin-1-yl)-1,3-dihydroindol-2-one
CID 103498520
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-3-hydroxy-1,3-dihydroindol-2-one
CID 115560542
5-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-3-hydroxy-1,3-dihydroindol-2-one
CID 79335937
5-chloro-3-hydroxy-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one
CID 79336135
5-chloro-6-(3,3-dimethylpiperidin-1-yl)-3-hydroxy-1,3-dihydroindol-2-one
CID 79335870
5-chloro-3-hydroxy-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one
CID 102889556
5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-1,3-dihydroindol-2-one
CID 79336349
5-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-hydroxy-1,3-dihydroindol-2-one
CID 107456625
5-chloro-3-(ethylamino)-6-(4-hydroxypiperidin-1-yl)-1,3-dihydroindol-2-one
CID 79342697
5-chloro-3-hydroxy-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroindol-2-one
CID 79335932

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-hydroxy-6-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroindol-2-one?
The IUPAC name of 5-chloro-3-hydroxy-6-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroindol-2-one (CID 79336696) is 5-chloro-3-hydroxy-6-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-chloro-3-hydroxy-6-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-chloro-3-hydroxy-6-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroindol-2-one is O=C1Nc2cc(N3CCC(O)C3)c(Cl)cc2C1O.
What is the InChIKey of 5-chloro-3-hydroxy-6-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroindol-2-one?
The InChIKey is KDTBYULSWYBZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-8-3-7-9(14-12(18)11(7)17)4-10(8)15-2-1-6(16)5-15/h3-4,6,11,16-17H,1-2,5H2,(H,14,18).
What are the key properties of 5-chloro-3-hydroxy-6-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroindol-2-one?
5-chloro-3-hydroxy-6-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroindol-2-one has a molecular weight of 268.70 g/mol, XLogP of 0.90, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-hydroxy-6-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 79336696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).