3-(azepan-1-ylimino)-1H-indol-2-one

C14H17N3O — CID 135454008

IUPAC3-(azepan-1-ylimino)-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=NN1CCCCCC1
InChIInChI=1S/C14H17N3O/c18-14-13(11-7-3-4-8-12(11)15-14)16-17-9-5-1-2-6-10-17/h3-4,7-8H,1-2,5-6,9-10H2,(H,15,16,18)
InChIKeyYYPBWTWSZZNXPX-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.22
Rot. Bonds1

About 3-(azepan-1-ylimino)-1H-indol-2-one

3-(azepan-1-ylimino)-1H-indol-2-one (PubChem CID 135454008) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-(azepan-1-ylimino)-1H-indol-2-one.

Molecular Properties

Compound Name3-(azepan-1-ylimino)-1H-indol-2-one
PubChem CID135454008
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-(azepan-1-ylimino)-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=NN1CCCCCC1
InChIInChI=1S/C14H17N3O/c18-14-13(11-7-3-4-8-12(11)15-14)16-17-9-5-1-2-6-10-17/h3-4,7-8H,1-2,5-6,9-10H2,(H,15,16,18)
InChIKeyYYPBWTWSZZNXPX-UHFFFAOYSA-N
XLogP2.22
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylimino)-1H-indol-2-one?
The IUPAC name of 3-(azepan-1-ylimino)-1H-indol-2-one (CID 135454008) is 3-(azepan-1-ylimino)-1H-indol-2-one.
What is the SMILES notation for 3-(azepan-1-ylimino)-1H-indol-2-one?
The canonical SMILES for 3-(azepan-1-ylimino)-1H-indol-2-one is O=C1Nc2ccccc2C1=NN1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylimino)-1H-indol-2-one?
The InChIKey is YYPBWTWSZZNXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c18-14-13(11-7-3-4-8-12(11)15-14)16-17-9-5-1-2-6-10-17/h3-4,7-8H,1-2,5-6,9-10H2,(H,15,16,18).
What are the key properties of 3-(azepan-1-ylimino)-1H-indol-2-one?
3-(azepan-1-ylimino)-1H-indol-2-one has a molecular weight of 243.31 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylimino)-1H-indol-2-one is sourced from PubChem (CID 135454008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).