3-(7-amino-2,3-dihydroindol-1-yl)azepan-2-one

C14H19N3O — CID 114456350

IUPAC3-(7-amino-2,3-dihydroindol-1-yl)azepan-2-one
SMILESNc1cccc2c1N(C1CCCCNC1=O)CC2
InChIInChI=1S/C14H19N3O/c15-11-5-3-4-10-7-9-17(13(10)11)12-6-1-2-8-16-14(12)18/h3-5,12H,1-2,6-9,15H2,(H,16,18)
InChIKeyLQQRAPHTJXWSSX-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.30
Rot. Bonds1

About 3-(7-amino-2,3-dihydroindol-1-yl)azepan-2-one

3-(7-amino-2,3-dihydroindol-1-yl)azepan-2-one (PubChem CID 114456350) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-(7-amino-2,3-dihydroindol-1-yl)azepan-2-one.

Molecular Properties

Compound Name3-(7-amino-2,3-dihydroindol-1-yl)azepan-2-one
PubChem CID114456350
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-(7-amino-2,3-dihydroindol-1-yl)azepan-2-one
SMILESNc1cccc2c1N(C1CCCCNC1=O)CC2
InChIInChI=1S/C14H19N3O/c15-11-5-3-4-10-7-9-17(13(10)11)12-6-1-2-8-16-14(12)18/h3-5,12H,1-2,6-9,15H2,(H,16,18)
InChIKeyLQQRAPHTJXWSSX-UHFFFAOYSA-N
XLogP1.30
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-2,3-dihydroindol-1-yl)azepan-2-one?
The IUPAC name of 3-(7-amino-2,3-dihydroindol-1-yl)azepan-2-one (CID 114456350) is 3-(7-amino-2,3-dihydroindol-1-yl)azepan-2-one.
What is the SMILES notation for 3-(7-amino-2,3-dihydroindol-1-yl)azepan-2-one?
The canonical SMILES for 3-(7-amino-2,3-dihydroindol-1-yl)azepan-2-one is Nc1cccc2c1N(C1CCCCNC1=O)CC2.
What is the InChIKey of 3-(7-amino-2,3-dihydroindol-1-yl)azepan-2-one?
The InChIKey is LQQRAPHTJXWSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-11-5-3-4-10-7-9-17(13(10)11)12-6-1-2-8-16-14(12)18/h3-5,12H,1-2,6-9,15H2,(H,16,18).
What are the key properties of 3-(7-amino-2,3-dihydroindol-1-yl)azepan-2-one?
3-(7-amino-2,3-dihydroindol-1-yl)azepan-2-one has a molecular weight of 245.33 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-2,3-dihydroindol-1-yl)azepan-2-one is sourced from PubChem (CID 114456350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).