5-chloro-3-(methylamino)-6-(1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one

C14H18ClN3O2 — CID 79348767

IUPAC5-chloro-3-(methylamino)-6-(1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one
SMILESCNC1C(=O)Nc2cc(N3CCCOCC3)c(Cl)cc21
InChIInChI=1S/C14H18ClN3O2/c1-16-13-9-7-10(15)12(8-11(9)17-14(13)19)18-3-2-5-20-6-4-18/h7-8,13,16H,2-6H2,1H3,(H,17,19)
InChIKeyCYWZHDNWLRISCC-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.78
Rot. Bonds2

About 5-chloro-3-(methylamino)-6-(1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one

5-chloro-3-(methylamino)-6-(1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one (PubChem CID 79348767) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 5-chloro-3-(methylamino)-6-(1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-chloro-3-(methylamino)-6-(1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one
PubChem CID79348767
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name5-chloro-3-(methylamino)-6-(1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one
SMILESCNC1C(=O)Nc2cc(N3CCCOCC3)c(Cl)cc21
InChIInChI=1S/C14H18ClN3O2/c1-16-13-9-7-10(15)12(8-11(9)17-14(13)19)18-3-2-5-20-6-4-18/h7-8,13,16H,2-6H2,1H3,(H,17,19)
InChIKeyCYWZHDNWLRISCC-UHFFFAOYSA-N
XLogP1.78
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-chloro-3-(methylamino)-6-(1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one?
The IUPAC name of 5-chloro-3-(methylamino)-6-(1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one (CID 79348767) is 5-chloro-3-(methylamino)-6-(1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-chloro-3-(methylamino)-6-(1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-chloro-3-(methylamino)-6-(1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one is CNC1C(=O)Nc2cc(N3CCCOCC3)c(Cl)cc21.
What is the InChIKey of 5-chloro-3-(methylamino)-6-(1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one?
The InChIKey is CYWZHDNWLRISCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-16-13-9-7-10(15)12(8-11(9)17-14(13)19)18-3-2-5-20-6-4-18/h7-8,13,16H,2-6H2,1H3,(H,17,19).
What are the key properties of 5-chloro-3-(methylamino)-6-(1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one?
5-chloro-3-(methylamino)-6-(1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one has a molecular weight of 295.77 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(methylamino)-6-(1,4-oxazepan-4-yl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 79348767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).