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

C14H17ClN2O2 — CID 79336064

IUPAC6-(azepan-1-yl)-5-chloro-3-hydroxy-1,3-dihydroindol-2-one
SMILESO=C1Nc2cc(N3CCCCCC3)c(Cl)cc2C1O
InChIInChI=1S/C14H17ClN2O2/c15-10-7-9-11(16-14(19)13(9)18)8-12(10)17-5-3-1-2-4-6-17/h7-8,13,18H,1-6H2,(H,16,19)
InChIKeyXFONLNYMEHRAAW-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.71
Rot. Bonds1

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

6-(azepan-1-yl)-5-chloro-3-hydroxy-1,3-dihydroindol-2-one (PubChem CID 79336064) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 6-(azepan-1-yl)-5-chloro-3-hydroxy-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-(azepan-1-yl)-5-chloro-3-hydroxy-1,3-dihydroindol-2-one
PubChem CID79336064
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name6-(azepan-1-yl)-5-chloro-3-hydroxy-1,3-dihydroindol-2-one
SMILESO=C1Nc2cc(N3CCCCCC3)c(Cl)cc2C1O
InChIInChI=1S/C14H17ClN2O2/c15-10-7-9-11(16-14(19)13(9)18)8-12(10)17-5-3-1-2-4-6-17/h7-8,13,18H,1-6H2,(H,16,19)
InChIKeyXFONLNYMEHRAAW-UHFFFAOYSA-N
XLogP2.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-5-chloro-3-hydroxy-1,3-dihydroindol-2-one?
The IUPAC name of 6-(azepan-1-yl)-5-chloro-3-hydroxy-1,3-dihydroindol-2-one (CID 79336064) is 6-(azepan-1-yl)-5-chloro-3-hydroxy-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-(azepan-1-yl)-5-chloro-3-hydroxy-1,3-dihydroindol-2-one?
The canonical SMILES for 6-(azepan-1-yl)-5-chloro-3-hydroxy-1,3-dihydroindol-2-one is O=C1Nc2cc(N3CCCCCC3)c(Cl)cc2C1O.
What is the InChIKey of 6-(azepan-1-yl)-5-chloro-3-hydroxy-1,3-dihydroindol-2-one?
The InChIKey is XFONLNYMEHRAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c15-10-7-9-11(16-14(19)13(9)18)8-12(10)17-5-3-1-2-4-6-17/h7-8,13,18H,1-6H2,(H,16,19).
What are the key properties of 6-(azepan-1-yl)-5-chloro-3-hydroxy-1,3-dihydroindol-2-one?
6-(azepan-1-yl)-5-chloro-3-hydroxy-1,3-dihydroindol-2-one has a molecular weight of 280.75 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-5-chloro-3-hydroxy-1,3-dihydroindol-2-one is sourced from PubChem (CID 79336064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).