5-amino-1-(3-oxobutyl)-3H-indol-2-one

C12H14N2O2 — CID 115235380

IUPAC5-amino-1-(3-oxobutyl)-3H-indol-2-one
SMILESCC(=O)CCN1C(=O)Cc2cc(N)ccc21
InChIInChI=1S/C12H14N2O2/c1-8(15)4-5-14-11-3-2-10(13)6-9(11)7-12(14)16/h2-3,6H,4-5,7,13H2,1H3
InChIKeyYJEPIJGSQLPGAG-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.14
Rot. Bonds3

About 5-amino-1-(3-oxobutyl)-3H-indol-2-one

5-amino-1-(3-oxobutyl)-3H-indol-2-one (PubChem CID 115235380) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 5-amino-1-(3-oxobutyl)-3H-indol-2-one.

Molecular Properties

Compound Name5-amino-1-(3-oxobutyl)-3H-indol-2-one
PubChem CID115235380
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name5-amino-1-(3-oxobutyl)-3H-indol-2-one
SMILESCC(=O)CCN1C(=O)Cc2cc(N)ccc21
InChIInChI=1S/C12H14N2O2/c1-8(15)4-5-14-11-3-2-10(13)6-9(11)7-12(14)16/h2-3,6H,4-5,7,13H2,1H3
InChIKeyYJEPIJGSQLPGAG-UHFFFAOYSA-N
XLogP1.14
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
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 5-amino-1-(3-oxobutyl)-3H-indol-2-one?
The IUPAC name of 5-amino-1-(3-oxobutyl)-3H-indol-2-one (CID 115235380) is 5-amino-1-(3-oxobutyl)-3H-indol-2-one.
What is the SMILES notation for 5-amino-1-(3-oxobutyl)-3H-indol-2-one?
The canonical SMILES for 5-amino-1-(3-oxobutyl)-3H-indol-2-one is CC(=O)CCN1C(=O)Cc2cc(N)ccc21.
What is the InChIKey of 5-amino-1-(3-oxobutyl)-3H-indol-2-one?
The InChIKey is YJEPIJGSQLPGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8(15)4-5-14-11-3-2-10(13)6-9(11)7-12(14)16/h2-3,6H,4-5,7,13H2,1H3.
What are the key properties of 5-amino-1-(3-oxobutyl)-3H-indol-2-one?
5-amino-1-(3-oxobutyl)-3H-indol-2-one has a molecular weight of 218.26 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-oxobutyl)-3H-indol-2-one is sourced from PubChem (CID 115235380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).