(1-acetyl-3-imino-2H-indol-2-yl) acetate

C12H12N2O3 — CID 14511656

IUPAC(1-acetyl-3-imino-2H-indol-2-yl) acetate
SMILES[H]/N=C1\c2ccccc2N(C(C)=O)C1OC(C)=O
InChIInChI=1S/C12H12N2O3/c1-7(15)14-10-6-4-3-5-9(10)11(13)12(14)17-8(2)16/h3-6,12-13H,1-2H3/b13-11+
InChIKeySCUALVSLEASXAH-ACCUITESSA-N
MW232.24 g/mol
LogP1.31
Rot. Bonds1

About (1-acetyl-3-imino-2H-indol-2-yl) acetate

(1-acetyl-3-imino-2H-indol-2-yl) acetate (PubChem CID 14511656) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (1-acetyl-3-imino-2H-indol-2-yl) acetate.

Molecular Properties

Compound Name(1-acetyl-3-imino-2H-indol-2-yl) acetate
PubChem CID14511656
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(1-acetyl-3-imino-2H-indol-2-yl) acetate
SMILES[H]/N=C1\c2ccccc2N(C(C)=O)C1OC(C)=O
InChIInChI=1S/C12H12N2O3/c1-7(15)14-10-6-4-3-5-9(10)11(13)12(14)17-8(2)16/h3-6,12-13H,1-2H3/b13-11+
InChIKeySCUALVSLEASXAH-ACCUITESSA-N
XLogP1.31
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-acetyl-3-imino-2H-indol-2-yl) acetate?
The IUPAC name of (1-acetyl-3-imino-2H-indol-2-yl) acetate (CID 14511656) is (1-acetyl-3-imino-2H-indol-2-yl) acetate.
What is the SMILES notation for (1-acetyl-3-imino-2H-indol-2-yl) acetate?
The canonical SMILES for (1-acetyl-3-imino-2H-indol-2-yl) acetate is [H]/N=C1\c2ccccc2N(C(C)=O)C1OC(C)=O.
What is the InChIKey of (1-acetyl-3-imino-2H-indol-2-yl) acetate?
The InChIKey is SCUALVSLEASXAH-ACCUITESSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7(15)14-10-6-4-3-5-9(10)11(13)12(14)17-8(2)16/h3-6,12-13H,1-2H3/b13-11+.
What are the key properties of (1-acetyl-3-imino-2H-indol-2-yl) acetate?
(1-acetyl-3-imino-2H-indol-2-yl) acetate has a molecular weight of 232.24 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-3-imino-2H-indol-2-yl) acetate is sourced from PubChem (CID 14511656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).